3-amino-4-chloro-N-(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 49346
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H11ClN2O2S/c1-2-5-12-15(13,14)7-3-4-8(10)9(11)6-7/h2-4,6,12H,1,5,11H2
• InChIKey: RJOQNSQRKNLYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: N-Allyl-3-amino-4-chlorobenzenesulfonamide

Database IDs

• MDL Number: MFCD12791542
• PubChem SID: 162054109
• PubChem CID: 53410804

CALCULATED PROPERTIES

• Acid pKa: 9.691983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3092813
• LogD (pH = 7.4): 1.3073622
• Log P: 1.3093212
• Molar Refractivity: 61.7805 cm^3
• Polarizability: 23.955484 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false