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

• ChemBase ID: 49149
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(C)C
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)6-3-4-7(9)8(10)5-6/h3-5H,10H2,1-2H3
• InChIKey: PWRXATZJIMUAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100313-81-3
• MDL Number: MFCD02704404
• PubChem SID: 162053912
• PubChem CID: 3834285

CALCULATED PROPERTIES

• Acid pKa: 19.076345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80173343
• LogD (pH = 7.4): 0.80174726
• Log P: 0.80174744
• Molar Refractivity: 57.5145 cm^3
• Polarizability: 22.377676 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.421

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%