2-(hydrazinecarbonyl)benzene-1-sulfonamide

• ChemBase ID: 58642
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: c1ccc(c(c1)C(=O)NN)S(=O)(=O)N
• Canonical SMILES: NNC(=O)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C7H9N3O3S/c8-10-7(11)5-3-1-2-4-6(5)14(9,12)13/h1-4H,8H2,(H,10,11)(H2,9,12,13)
• InChIKey: YWPOXIABDFDDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydrazinecarbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(hydrazinecarbonyl)benzenesulfonamide
• Synonyms: 2-(Hydrazinocarbonyl)benzenesulfonamide

Database IDs

• CAS Number: 102169-52-8
• MDL Number: MFCD03986492
• PubChem SID: 162063405
• PubChem CID: 2490720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86691946
• LogD (pH = 7.4): -0.86990106
• Log P: -0.8665588
• Molar Refractivity: 51.7784 cm^3
• Polarizability: 19.973015 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.45959

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false