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

• ChemBase ID: 261025
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: S(=O)(=O)(c1cc(C#N)ccc1)NCCCN(C)C
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)NCCCN(C)C
• InChI: InChI=1S/C12H17N3O2S/c1-15(2)8-4-7-14-18(16,17)12-6-3-5-11(9-12)10-13/h3,5-6,9,14H,4,7-8H2,1-2H3
• InChIKey: AMTPNDQQJZFBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09943317
• PubChem SID: 164316935
• PubChem CID: 8468190

CALCULATED PROPERTIES

• Acid pKa: 10.011245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.584184
• LogD (pH = 7.4): -1.150311
• Log P: 0.3753853
• Molar Refractivity: 71.7187 cm^3
• Polarizability: 28.172989 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%