N-(3-chlorophenyl)-3-(hydrazinecarbonyl)benzene-1-sulfonamide

• ChemBase ID: 230530
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: S(=O)(=O)(Nc1cc(Cl)ccc1)c1cc(C(=O)NN)ccc1
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C13H12ClN3O3S/c14-10-4-2-5-11(8-10)17-21(19,20)12-6-1-3-9(7-12)13(18)16-15/h1-8,17H,15H2,(H,16,18)
• InChIKey: UKXHDYKLHYHHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-(hydrazinecarbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-(hydrazinecarbonyl)benzenesulfonamide
• Synonyms: N-(3-Chloro-phenyl)-3-hydrazinocarbonyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147392
• PubChem SID: 164286440
• PubChem CID: 2362583

CALCULATED PROPERTIES

• Acid pKa: 7.6012783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6153042
• LogD (pH = 7.4): 1.4372509
• Log P: 1.6191204
• Molar Refractivity: 81.2575 cm^3
• Polarizability: 31.387636 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%