4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase ID: 483771
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(N(Cc1c(nns1)C)C)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H20N4O3S2/c1-4-9-16-15(20)12-5-7-13(8-6-12)24(21,22)19(3)10-14-11(2)17-18-23-14/h5-8H,4,9-10H2,1-3H3,(H,16,20)
• InChIKey: IOLYZACSIWMVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamoyl}-N-propylbenzamide
• IUPAC Traditional name: 4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamoyl}-N-propylbenzamide
• Synonyms: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}sulfonyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5572947
• LogD (pH = 7.4): 1.5572957
• Log P: 1.5572958
• Molar Refractivity: 94.5432 cm^3
• Polarizability: 36.02247 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.95
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6