3-(aminomethyl)-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 255078
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(NC(C)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-8(2)12-15(13,14)10-5-3-4-9(6-10)7-11/h3-6,8,12H,7,11H2,1-2H3
• InChIKey: RBLLZFKXJIFDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(aminomethyl)-N-isopropylbenzenesulfonamide
• Synonyms: 3-(aminomethyl)-N-isopropylbenzenesulfonamide

Database IDs

• CAS Number: 953715-40-7
• MDL Number: MFCD09735338
• PubChem SID: 164310988
• PubChem CID: 16788568

CALCULATED PROPERTIES

• Acid pKa: 10.149648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1667714
• LogD (pH = 7.4): -0.771486
• Log P: 0.43344775
• Molar Refractivity: 60.7534 cm^3
• Polarizability: 24.489595 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%