3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea

• ChemBase ID: 770271
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(c1c(NC(=O)NCC(Cc2cscc2)CO)cccc1)NC
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C16H21N3O4S2/c1-17-25(22,23)15-5-3-2-4-14(15)19-16(21)18-9-13(10-20)8-12-6-7-24-11-12/h2-7,11,13,17,20H,8-10H2,1H3,(H2,18,19,21)
• InChIKey: VVZFWPNJWMIUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea
• Synonyms: 2-[({[3-hydroxy-2-(3-thienylmethyl)propyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.718571
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1387662
• LogD (pH = 7.4): 1.1369443
• Log P: 1.1387894
• Molar Refractivity: 98.9249 cm^3
• Polarizability: 37.932674 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.37
• LOG S: -4.02
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7