Pharmaceutical impurity

Tirofiban Impurity 25

Tirofiban Impurity 25 is listed in the pharmaceutical impurity collection under CAS 14674-02-3. Its represented structure has formula C9H21NO2S and a calculated molecular weight of 207.34 g/mol.

2D chemical structure

Chemical identity

Catalog name: Tirofiban Impurity 25
Common name: Tirofiban Impurity 25
Chemical name: N,N-diethylpentane-1-sulfonamide
CAS: 14674-02-3
SMILES: CCCCCS(=O)(=O)N(CC)CC
InChI: InChI=1S/C9H21NO2S/c1-4-7-8-9-13(11,12)10(5-2)6-3/h4-9H2,1-3H3
InChIKey: VZDYFJPVAIPOID-UHFFFAOYSA-N
Associated API: Tirofiban

Record ID: Ae3377634ec3e

Computed properties

C9H21NO2S Molecular formula

207.339 g/molMolecular weight

207.1293 DaMonoisotopic exact mass

37.38 Å²Topological polar surface area

1.8482 Calculated LogP (Wildman–Crippen)

56.2328 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

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	207.339	19.28
Calculated LogP (Wildman–Crippen)	1.8482	39.62
Topological polar surface area	37.38	19.62
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	7	76.94

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H21NO2S	dimensionless
Molecular weight	207.339	g/mol
Monoisotopic exact mass	207.1293	Da
Topological polar surface area	37.38	Å²
Calculated LogP (Wildman–Crippen)	1.8482	dimensionless
Molar refractivity (Wildman–Crippen)	56.2328	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	7	count
Heavy atoms	13	count
Heteroatoms	4	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	82.1794	Å²
Valence electrons	80	count
Radical electrons	0	count
Bertz complexity	207.6546	index
Balaban J	4.0546	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 Tirofiban Impurity 25

Qualification and safety assessment of Tirofiban Impurity 25

Explore toxicological qualification of Tirofiban Impurity 25 and ICH M7 mutagenic impurity assessment of Tirofiban Impurity 25 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tirofiban Impurity 25 and acceptable intake and limit justification for Tirofiban Impurity 25. 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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