3-[(cyclopropylmethyl)amino]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 866047
• Molecular Formular: C19H27N5O4S
• Molecular Mass: 421.51378
• Monoisotopic Mass: 421.17837537
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nonc2C)C)cc(c1)NCC1CC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCC2CC2)cc(c1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C19H27N5O4S/c1-12(2)23-29(26,27)17-8-15(7-16(9-17)20-10-14-5-6-14)19(25)24(4)11-18-13(3)21-28-22-18/h7-9,12,14,20,23H,5-6,10-11H2,1-4H3
• InChIKey: PIWDPEMYARUKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)amino]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-[(cyclopropylmethyl)amino]-5-(isopropylsulfamoyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 3-[(cyclopropylmethyl)amino]-5-[(isopropylamino)sulfonyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939367
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.65249485
• LogD (pH = 7.4): 0.65271753
• Log P: 0.65384394
• Molar Refractivity: 112.3401 cm^3
• Polarizability: 41.985912 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.0
• LOG S: -3.94
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 7