3-amino-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 16129
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1cc(N)ccc1)N(C)C
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3
• InChIKey: APIVVDFBBPFBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-Amino-N,N-dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 6274-18-6
• MDL Number: MFCD00602451
• PubChem SID: 160979436
• PubChem CID: 235520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19739904
• LogD (pH = 7.4): 0.19769894
• Log P: 0.19770277
• Molar Refractivity: 52.7097 cm^3
• Polarizability: 20.444757 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%