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

• ChemBase ID: 31590
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)N(C)C
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9/h3-6H,7,10H2,1-2H3
• InChIKey: XSKLMWLTOSBDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(aminomethyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-Aminomethyl-N,N-dimethyl-benzenesulfonamide; 4-(aminomethyl)-N,N-dimethylbenzenesulfonamide; 4-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• CAS Number: 210918-25-5
• MDL Number: MFCD01679669
• PubChem SID: 160994897
• PubChem CID: 3032028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8097758
• LogD (pH = 7.4): -1.7070649
• Log P: 0.15239716
• Molar Refractivity: 56.4827 cm^3
• Polarizability: 22.651413 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%