3-(hydrazinecarbonyl)-N-(2-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 230445
• Molecular Formular: C14H15N3O4S
• Molecular Mass: 321.3516
• Monoisotopic Mass: 321.07832698
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(C(=O)NN)ccc1
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1OC
• InChI: InChI=1S/C14H15N3O4S/c1-21-13-8-3-2-7-12(13)17-22(19,20)11-6-4-5-10(9-11)14(18)16-15/h2-9,17H,15H2,1H3,(H,16,18)
• InChIKey: KBIDWHUXDWCQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinecarbonyl)-N-(2-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(hydrazinecarbonyl)-N-(2-methoxyphenyl)benzenesulfonamide
• Synonyms: 3-Hydrazinocarbonyl-N-(2-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704629
• PubChem SID: 164286355
• PubChem CID: 2318083

CALCULATED PROPERTIES

• Acid pKa: 6.948274
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.84318256
• LogD (pH = 7.4): 0.39568543
• Log P: 0.8574044
• Molar Refractivity: 82.9159 cm^3
• Polarizability: 32.014652 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%