4-cyano-N-[3-(dimethylamino)propyl]benzene-1-sulfonamide hydrochloride

• ChemBase ID: 260727
• Molecular Formular: C12H18ClN3O2S
• Molecular Mass: 303.80822
• Monoisotopic Mass: 303.08082551
• SMILES: S(=O)(=O)(c1ccc(C#N)cc1)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccc(cc1)C#N)C.Cl
• InChI: InChI=1S/C12H17N3O2S.ClH/c1-15(2)9-3-8-14-18(16,17)12-6-4-11(10-13)5-7-12;/h4-7,14H,3,8-9H2,1-2H3;1H
• InChIKey: CLGMZKZUICXPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[3-(dimethylamino)propyl]benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-cyano-N-[3-(dimethylamino)propyl]benzenesulfonamide hydrochloride
• Synonyms: 4-cyano-N-[3-(dimethylamino)propyl]benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD12197231
• PubChem SID: 164316637
• PubChem CID: 45791619

CALCULATED PROPERTIES

• Acid pKa: 10.069893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5844214
• LogD (pH = 7.4): -1.1508238
• Log P: 0.40446335
• Molar Refractivity: 71.7187 cm^3
• Polarizability: 28.1732 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%