3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase ID: 844943
• Molecular Formular: C13H17N3O5S2
• Molecular Mass: 359.42118
• Monoisotopic Mass: 359.06096266
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H17N3O5S2/c1-9-3-4-10(16-22(2,18)19)7-12(9)15-13(17)14-11-5-6-23(20,21)8-11/h3-7,11,16H,8H2,1-2H3,(H2,14,15,17)
• InChIKey: YIHFXQGTGNSUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC Traditional name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(5-methanesulfonamido-2-methylphenyl)urea
• Synonyms: N-[3-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)-4-methylphenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026531
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.91611576
• LogD (pH = 7.4): -0.9170124
• Log P: -0.9161043
• Molar Refractivity: 86.6799 cm^3
• Polarizability: 34.12996 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.06
• LOG S: -3.18
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 3