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

• ChemBase ID: 263678
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(N(C(C)C)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C11H18N2O2S/c1-9(2)13(3)16(14,15)11-6-4-10(8-12)5-7-11/h4-7,9H,8,12H2,1-3H3
• InChIKey: VMZWKPUZWKGSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(aminomethyl)-N-isopropyl-N-methylbenzenesulfonamide
• Synonyms: 4-(aminomethyl)-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09737807
• PubChem SID: 164319588
• PubChem CID: 16791019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0363228
• LogD (pH = 7.4): -0.93325484
• Log P: 0.9257801
• Molar Refractivity: 65.6501 cm^3
• Polarizability: 26.328506 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%