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

• ChemBase ID: 264498
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1c(CN)cccc1)NC(C)C
• Canonical SMILES: NCc1ccccc1S(=O)(=O)NC(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-8(2)12-15(13,14)10-6-4-3-5-9(10)7-11/h3-6,8,12H,7,11H2,1-2H3
• InChIKey: UWNHNFNEAUAQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738060
• PubChem SID: 164320408
• PubChem CID: 16791265

CALCULATED PROPERTIES

• Acid pKa: 10.022319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0519714
• LogD (pH = 7.4): -0.49881372
• Log P: 0.5204692
• Molar Refractivity: 60.7534 cm^3
• Polarizability: 24.489935 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%