4-hydrazinyl-N-(4-methoxyphenyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 230435
• Molecular Formular: C13H14N4O5S
• Molecular Mass: 338.33906
• Monoisotopic Mass: 338.06849057
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NN
• InChI: InChI=1S/C13H14N4O5S/c1-22-10-4-2-9(3-5-10)16-23(20,21)11-6-7-12(15-14)13(8-11)17(18)19/h2-8,15-16H,14H2,1H3
• InChIKey: SRHHOMFTKOAWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-N-(4-methoxyphenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-hydrazinyl-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Hydrazino-N-(4-methoxy-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708238
• PubChem SID: 164286345
• PubChem CID: 5017988

CALCULATED PROPERTIES

• Acid pKa: 8.287597
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.2277784
• LogD (pH = 7.4): 2.2266912
• Log P: 2.2848666
• Molar Refractivity: 86.3848 cm^3
• Polarizability: 32.245728 Å^3
• Polar Surface Area: 139.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%