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

• ChemBase ID: 289049
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: O=S(=O)(c1ccc(N)c(Cl)c1)N(C)C
• Canonical SMILES: Nc1ccc(cc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3
• InChIKey: DQGWARKSLZMCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chloro-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-chloro-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-Amino-3-chloro-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 19021-35-3
• MDL Number: MFCD01657600
• PubChem SID: 180674580
• PubChem CID: 205923

CALCULATED PROPERTIES

• Acid pKa: 18.371313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80173326
• LogD (pH = 7.4): 0.80174726
• Log P: 0.80174744
• Molar Refractivity: 57.5145 cm^3
• Polarizability: 22.373913 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%