4-amino-3-chloro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 289050
• Molecular Formular: C7H9ClN2O2S
• Molecular Mass: 220.67656
• Monoisotopic Mass: 220.00732622
• SMILES: O=S(=O)(c1ccc(N)c(Cl)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)Cl)N
• InChI: InChI=1S/C7H9ClN2O2S/c1-10-13(11,12)5-2-3-7(9)6(8)4-5/h2-4,10H,9H2,1H3
• InChIKey: FZMFXPJCENUTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chloro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-chloro-N-methylbenzenesulfonamide
• Synonyms: 4-Amino-3-chloro-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 22185-74-6
• MDL Number: MFCD01657674
• PubChem SID: 180674581
• PubChem CID: 211073

CALCULATED PROPERTIES

• Acid pKa: 10.244639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5780514
• LogD (pH = 7.4): 0.5775214
• Log P: 0.57807136
• Molar Refractivity: 52.6178 cm^3
• Polarizability: 20.550388 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%