N-[7-(4-formylpiperazine-1-carbonyl)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide

• ChemBase ID: 329780
• Molecular Formular: C22H25N5O4S
• Molecular Mass: 455.53
• Monoisotopic Mass: 455.16272531
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(C=O)CC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc(C(=O)N2CCN(CC2)C=O)c2c(c1)nc(n2C)c1ccccc1
• InChI: InChI=1S/C22H25N5O4S/c1-3-32(30,31)24-17-13-18(22(29)27-11-9-26(15-28)10-12-27)20-19(14-17)23-21(25(20)2)16-7-5-4-6-8-16/h4-8,13-15,24H,3,9-12H2,1-2H3
• InChIKey: DDPHIAXECPLUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(4-formylpiperazine-1-carbonyl)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[7-(4-formylpiperazine-1-carbonyl)-1-methyl-2-phenyl-1,3-benzodiazol-5-yl]ethanesulfonamide
• Synonyms: N-{7-[(4-formyl-1-piperazinyl)carbonyl]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62749505
• LogD (pH = 7.4): 0.6799649
• Log P: 0.7133943
• Molar Refractivity: 131.225 cm^3
• Polarizability: 48.186325 Å^3
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -2.94
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 3