Pharmaceutical impurity

Tamsulosin Impurity 2

Tamsulosin Impurity 2 is listed in the pharmaceutical impurity collection under CAS 116091-64-6. Its represented structure has formula C18H25ClN2O3S and a calculated molecular weight of 384.93 g/mol.

2D chemical structure

Chemical identity

Catalog name: Tamsulosin Impurity 2
Common name: Tamsulosin Impurity 2
Chemical name: 2-methoxy-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]benzenesulfonamide;hydrochloride
CAS: 116091-64-6
SMILES: COc1ccc(C[C@@H](C)N[C@H](C)c2ccccc2)cc1S(N)(=O)=O.Cl
InChI: InChI=1S/C18H24N2O3S.ClH/c1-13(20-14(2)16-7-5-4-6-8-16)11-15-9-10-17(23-3)18(12-15)24(19,21)22;/h4-10,12-14,20H,11H2,1-3H3,(H2,19,21,22);1H/t13-,14-;/m1./s1
InChIKey: CFMJSRCAZMKBMT-DTPOWOMPSA-N
Associated API: Tamsulosin

Record ID: A6fcd9b3bb4c3

Computed properties

C18H25ClN2O3S Molecular formula

384.929 g/molMolecular weight

384.1274 DaMonoisotopic exact mass

81.42 Å²Topological polar surface area

3.0462 Calculated LogP (Wildman–Crippen)

102.7739 cm³/molMolar refractivity (Wildman–Crippen)

4 countHydrogen-bond acceptors

2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	384.929	65.97
Calculated LogP (Wildman–Crippen)	3.0462	62.78
Topological polar surface area	81.42	59.03
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	7	76.94

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C18H25ClN2O3S	dimensionless
Molecular weight	384.929	g/mol
Monoisotopic exact mass	384.1274	Da
Topological polar surface area	81.42	Å²
Calculated LogP (Wildman–Crippen)	3.0462	dimensionless
Molar refractivity (Wildman–Crippen)	102.7739	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	7	count
Heavy atoms	25	count
Heteroatoms	7	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3333	fraction
Formal charge	0	e
Disconnected components	2	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	155.5953	Å²
Valence electrons	138	count
Radical electrons	0	count
Bertz complexity	782.1631	index
Balaban J	0	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Tamsulosin Impurity 2

Qualification and safety assessment of Tamsulosin Impurity 2

Explore toxicological qualification of Tamsulosin Impurity 2 and ICH M7 mutagenic impurity assessment of Tamsulosin Impurity 2 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tamsulosin Impurity 2 and acceptable intake and limit justification for Tamsulosin Impurity 2. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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