3-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase ID: 358430
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)NCCc2nc(cs2)C(C)C)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)CS(=O)(=O)N)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-11(2)14-9-24-15(20-14)6-7-18-16(21)19-13-5-3-4-12(8-13)10-25(17,22)23/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,17,22,23)(H2,18,19,21)
• InChIKey: VGUWEHZKFSBWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• Synonyms: 1-{3-[({[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.943978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5373826
• LogD (pH = 7.4): 1.5374786
• Log P: 1.5375911
• Molar Refractivity: 98.88 cm^3
• Polarizability: 38.21473 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.91
• LOG S: -3.62
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 7