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

• ChemBase ID: 49253
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H11ClN2O2S/c1-2-11-14(12,13)6-3-4-7(9)8(10)5-6/h3-5,11H,2,10H2,1H3
• InChIKey: PTNXLVXYAUKPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-ethylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-ethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09900692
• PubChem SID: 162054016
• PubChem CID: 24270798

CALCULATED PROPERTIES

• Acid pKa: 9.705396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93484116
• LogD (pH = 7.4): 0.93297976
• Log P: 0.9348793
• Molar Refractivity: 57.3664 cm^3
• Polarizability: 22.377752 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false