2-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 253133
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1c(CN)cccc1)N(C)C
• Canonical SMILES: NCc1ccccc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-11(2)14(12,13)9-6-4-3-5-8(9)7-10/h3-6H,7,10H2,1-2H3
• InChIKey: WQMFADOHVUURRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-(aminomethyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 2-(aminomethyl)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08691372
• PubChem SID: 164309043
• PubChem CID: 16227636

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.602998
• LogD (pH = 7.4): -1.0496098
• Log P: 0.15239716
• Molar Refractivity: 56.4827 cm^3
• Polarizability: 22.651802 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%