1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(thiolan-3-yl)urea

• ChemBase ID: 627072
• Molecular Formular: C13H20N4O3S2
• Molecular Mass: 344.4529
• Monoisotopic Mass: 344.09768252
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CCSC2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NC1CSCC1
• InChI: InChI=1S/C13H20N4O3S2/c1-17(2)22(19,20)16-11-5-3-4-10(8-11)14-13(18)15-12-6-7-21-9-12/h3-5,8,12,16H,6-7,9H2,1-2H3,(H2,14,15,18)
• InChIKey: KGTNJCDNHLCLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(thiolan-3-yl)urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(thiolan-3-yl)urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-(tetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.729007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10231317
• LogD (pH = 7.4): 0.102136165
• Log P: 0.10231666
• Molar Refractivity: 89.4874 cm^3
• Polarizability: 34.76642 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.7
• LOG S: -2.31
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3