N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[(propan-2-yl)sulfamoyl]-5-[(thian-4-yl)amino]benzamide

• ChemBase ID: 723211
• Molecular Formular: C23H29N5O3S2
• Molecular Mass: 487.63806
• Monoisotopic Mass: 487.17118181
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCc2nc3n(c2)cccc3)c1)NC1CCSCC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NC2CCSCC2)cc(c1)C(=O)NCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C23H29N5O3S2/c1-16(2)27-33(30,31)21-12-17(11-19(13-21)25-18-6-9-32-10-7-18)23(29)24-14-20-15-28-8-4-3-5-22(28)26-20/h3-5,8,11-13,15-16,18,25,27H,6-7,9-10,14H2,1-2H3,(H,24,29)
• InChIKey: ZLNYIWARZWAOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[(propan-2-yl)sulfamoyl]-5-[(thian-4-yl)amino]benzamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-(isopropylsulfamoyl)-5-(thian-4-ylamino)benzamide
• Synonyms: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[(isopropylamino)sulfonyl]-5-(tetrahydro-2H-thiopyran-4-ylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0316653
• LogD (pH = 7.4): 1.5531238
• Log P: 1.568339
• Molar Refractivity: 134.8708 cm^3
• Polarizability: 51.049503 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.37
• LOG S: -5.67
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 6