4-(aminomethyl)-N-(2-methylpropyl)benzene-1-sulfonamide

• ChemBase ID: 243834
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(NCC(C)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)NCC(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-9(2)8-13-16(14,15)11-5-3-10(7-12)4-6-11/h3-6,9,13H,7-8,12H2,1-2H3
• InChIKey: NXSHEUKMRPTCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(2-methylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(aminomethyl)-N-(2-methylpropyl)benzenesulfonamide
• Synonyms: 4-(aminomethyl)-N-(2-methylpropyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08337815
• PubChem SID: 164299744
• PubChem CID: 16781345

CALCULATED PROPERTIES

• Acid pKa: 10.221054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7881135
• LogD (pH = 7.4): -0.6807048
• Log P: 0.9085371
• Molar Refractivity: 65.3302 cm^3
• Polarizability: 26.328695 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%