Chemical Properties of Sumatriptan (CAS 103628-46-2)

InChI

InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

InChI Key

KQKPFRSPSRPDEB-UHFFFAOYSA-N

Formula

C14H21N3O2S

SMILES

CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

Molecular Weight¹

295.40

CAS

103628-46-2

Other Names

• 3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide
• 1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-
• Sumatriptan Base (or) 3-[2-(Dimethylamino) ethyl]-N-Methyl-1H-Indole-5-Methane Sulfonamide

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.02		Crippen Calculated Property
logPoct/wat	0.839		Crippen Calculated Property
McVol	227.230	ml/mol	McGowan Calculated Property
Inp	[2730.00; 2730.00]
Inp	2730.00		NIST
Inp	2730.00		NIST

Similar Compounds

Find more compounds similar to Sumatriptan.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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