3-amino-N-[4-(hydrazinecarbonyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 256410
• Molecular Formular: C13H14N4O3S
• Molecular Mass: 306.34026
• Monoisotopic Mass: 306.07866133
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NN)cc1)c1cc(N)ccc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H14N4O3S/c14-10-2-1-3-12(8-10)21(19,20)17-11-6-4-9(5-7-11)13(18)16-15/h1-8,17H,14-15H2,(H,16,18)
• InChIKey: PRRCYBCFMVEVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[4-(hydrazinecarbonyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-[4-(hydrazinecarbonyl)phenyl]benzenesulfonamide
• Synonyms: 3-amino-N-[4-(hydrazinocarbonyl)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD10686886
• PubChem SID: 164312320
• PubChem CID: 28819594

CALCULATED PROPERTIES

• Acid pKa: 7.579987
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.18175511
• LogD (pH = 7.4): -0.0026132222
• Log P: 0.18614975
• Molar Refractivity: 81.1531 cm^3
• Polarizability: 30.62788 Å^3
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%