N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 253550
• Molecular Formular: C21H22N4O4S
• Molecular Mass: 426.48878
• Monoisotopic Mass: 426.1361762
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1ccc(C(=O)NN)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)Cc1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C21H22N4O4S/c1-29-19-8-10-20(11-9-19)30(27,28)25(15-17-3-2-12-23-13-17)14-16-4-6-18(7-5-16)21(26)24-22/h2-13H,14-15,22H2,1H3,(H,24,26)
• InChIKey: XHNYJFUBFPLAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
• Synonyms: N-(4-Hydrazinocarbonyl-benzyl)-4-methoxy-N-pyridin-3-ylmethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD09802046
• PubChem SID: 164309460
• PubChem CID: 25323647

CALCULATED PROPERTIES

• Acid pKa: 14.371048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5821556
• LogD (pH = 7.4): 1.6533892
• Log P: 1.6543958
• Molar Refractivity: 115.1033 cm^3
• Polarizability: 44.357666 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%