1-(2-methyl-5-sulfamoylphenyl)-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase ID: 672277
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2nc(sc2)CCC)c(cc1)C)N
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-3-4-14-18-11(9-23-14)8-17-15(20)19-13-7-12(24(16,21)22)6-5-10(13)2/h5-7,9H,3-4,8H2,1-2H3,(H2,16,21,22)(H2,17,19,20)
• InChIKey: WDQCGLWYNZJXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-sulfamoylphenyl)-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-(2-methyl-5-sulfamoylphenyl)-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• Synonyms: 4-methyl-3-[({[(2-propyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.31573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9527045
• LogD (pH = 7.4): 1.9529698
• Log P: 1.9534459
• Molar Refractivity: 94.6609 cm^3
• Polarizability: 36.279842 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.16
• LOG S: -2.88
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6