1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea

• ChemBase ID: 835408
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2occc2)CCO)ccc1)N(C)C
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C)Cc1ccco1
• InChI: InChI=1S/C16H22N4O5S/c1-19(2)26(23,24)18-14-6-3-5-13(11-14)17-16(22)20(8-9-21)12-15-7-4-10-25-15/h3-7,10-11,18,21H,8-9,12H2,1-2H3,(H,17,22)
• InChIKey: ZKUZMVIJRAZUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea
• Synonyms: N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N-(2-furylmethyl)-N-(2-hydroxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.727769
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21618606
• LogD (pH = 7.4): -0.21636358
• Log P: -0.21618256
• Molar Refractivity: 97.9382 cm^3
• Polarizability: 37.713448 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -3.57
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 6