N-(2-fluoroethyl)-3-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 416905
• Molecular Formular: C14H16FN3O3S2
• Molecular Mass: 357.4235432
• Monoisotopic Mass: 357.06171161
• SMILES: S(=O)(=O)(NCc1nc(sc1)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1csc(n1)C
• InChI: InChI=1S/C14H16FN3O3S2/c1-10-18-12(9-22-10)8-17-23(20,21)13-4-2-3-11(7-13)14(19)16-6-5-15/h2-4,7,9,17H,5-6,8H2,1H3,(H,16,19)
• InChIKey: BRMHHNXZUMNGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66509247
• LogD (pH = 7.4): 0.66473156
• Log P: 0.6660613
• Molar Refractivity: 85.4274 cm^3
• Polarizability: 32.965275 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.67
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6