N-(4-chlorophenyl)-3-(hydrazinecarbonyl)benzene-1-sulfonamide

• ChemBase ID: 230453
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: S(=O)(=O)(Nc1ccc(Cl)cc1)c1cc(C(=O)NN)ccc1
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClN3O3S/c14-10-4-6-11(7-5-10)17-21(19,20)12-3-1-2-9(8-12)13(18)16-15/h1-8,17H,15H2,(H,16,18)
• InChIKey: PLCJGCXNCRTLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-(hydrazinecarbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-(hydrazinecarbonyl)benzenesulfonamide
• Synonyms: N-(4-Chloro-phenyl)-3-hydrazinocarbonyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02697469
• PubChem SID: 164286363
• PubChem CID: 2308123

CALCULATED PROPERTIES

• Acid pKa: 7.6980357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6159079
• LogD (pH = 7.4): 1.4662629
• Log P: 1.6191204
• Molar Refractivity: 81.2575 cm^3
• Polarizability: 31.378908 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%