5-amino-2-chloro-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 229481
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1cc(N)ccc1Cl)C
• InChI: InChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)8-5-6(10)3-4-7(8)9/h3-5H,10H2,1-2H3
• InChIKey: ODCHLWPLEOVWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N,N-dimethylbenzenesulfonamide
• Synonyms: 5-Amino-2-chloro-N,N-dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 10475-06-6
• MDL Number: MFCD02700603
• PubChem SID: 164285391
• PubChem CID: 3613938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8016298
• LogD (pH = 7.4): 0.80174595
• Log P: 0.80174744
• Molar Refractivity: 57.5145 cm^3
• Polarizability: 22.386253 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%