2-hydrazinyl-N-(2-methoxyphenyl)-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 230436
• Molecular Formular: C13H14N4O5S
• Molecular Mass: 338.33906
• Monoisotopic Mass: 338.06849057
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1NN)Nc1c(OC)cccc1
• Canonical SMILES: NNc1ccc(cc1S(=O)(=O)Nc1ccccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N4O5S/c1-22-12-5-3-2-4-10(12)16-23(20,21)13-8-9(17(18)19)6-7-11(13)15-14/h2-8,15-16H,14H2,1H3
• InChIKey: PGWTXTSOYGXUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-N-(2-methoxyphenyl)-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-hydrazinyl-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
• Synonyms: 2-Hydrazino-N-(2-methoxy-phenyl)-5-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704639
• PubChem SID: 164286346
• PubChem CID: 3727913

CALCULATED PROPERTIES

• Acid pKa: 6.670782
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5817211
• LogD (pH = 7.4): 1.0333548
• Log P: 1.6348666
• Molar Refractivity: 86.3848 cm^3
• Polarizability: 32.2475 Å^3
• Polar Surface Area: 139.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%