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

• ChemBase ID: 746649
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: S(=O)(=O)(NC(c1nc(cs1)C)C)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NC(c1scc(n1)C)C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-10(2)17-15(20)13-5-7-14(8-6-13)24(21,22)19-12(4)16-18-11(3)9-23-16/h5-10,12,19H,1-4H3,(H,17,20)
• InChIKey: VGAGHVCQENSAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8070796
• LogD (pH = 7.4): 1.8059059
• Log P: 1.8072188
• Molar Refractivity: 94.4885 cm^3
• Polarizability: 36.830273 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.25
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5