N-[3-(hydrazinecarbonyl)-5-(thiophene-2-sulfonamido)phenyl]thiophene-2-sulfonamide

• ChemBase ID: 230585
• Molecular Formular: C15H14N4O5S4
• Molecular Mass: 458.55546
• Monoisotopic Mass: 457.98470357
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(NS(=O)(=O)c2sccc2)cc(C(=O)NN)c1
• Canonical SMILES: NNC(=O)c1cc(cc(c1)NS(=O)(=O)c1cccs1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H14N4O5S4/c16-17-15(20)10-7-11(18-27(21,22)13-3-1-5-25-13)9-12(8-10)19-28(23,24)14-4-2-6-26-14/h1-9,18-19H,16H2,(H,17,20)
• InChIKey: MGLROXORLYYUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydrazinecarbonyl)-5-(thiophene-2-sulfonamido)phenyl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[3-(hydrazinecarbonyl)-5-(thiophene-2-sulfonamido)phenyl]thiophene-2-sulfonamide
• Synonyms: benzoic acid, 3,5-bis[(2-thienylsulfonyl)amino]-, hydrazide

Database IDs

• MDL Number: MFCD03965298
• PubChem SID: 164286495
• PubChem CID: 2386135

CALCULATED PROPERTIES

• Acid pKa: 5.8632517
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2450012
• LogD (pH = 7.4): -0.18987799
• Log P: 1.3956169
• Molar Refractivity: 105.8163 cm^3
• Polarizability: 41.92148 Å^3
• Polar Surface Area: 147.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%