S-(4-chlorophenyl)-1-(hydrazinecarbonyl)-N-methylmethanesulfonamido

• ChemBase ID: 230592
• Molecular Formular: C9H12ClN3O3S
• Molecular Mass: 277.72788
• Monoisotopic Mass: 277.02878994
• SMILES: S(=O)(=O)(N(CC(=O)NN)C)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)CN(S(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H12ClN3O3S/c1-13(6-9(14)12-11)17(15,16)8-4-2-7(10)3-5-8/h2-5H,6,11H2,1H3,(H,12,14)
• InChIKey: ZNEMQMKLKHLXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-chlorophenyl)-1-(hydrazinecarbonyl)-N-methylmethanesulfonamido
• IUPAC Traditional name: S-(4-chlorophenyl)-1-(hydrazinecarbonyl)-N-methylmethanesulfonamido
• Synonyms: 4-Chloro-N-hydrazinocarbonylmethyl-N-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965273
• PubChem SID: 164286502
• PubChem CID: 2386052

CALCULATED PROPERTIES

• Acid pKa: 11.078879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0042913337
• LogD (pH = 7.4): 0.0051447484
• Log P: 0.005238395
• Molar Refractivity: 65.205 cm^3
• Polarizability: 25.769567 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%