3-(2-chloro-5-sulfamoylphenyl)-1-(oxan-4-yl)urea

• ChemBase ID: 575074
• Molecular Formular: C12H16ClN3O4S
• Molecular Mass: 333.79114
• Monoisotopic Mass: 333.05500469
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC2CCOCC2)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N)NC1CCOCC1
• InChI: InChI=1S/C12H16ClN3O4S/c13-10-2-1-9(21(14,18)19)7-11(10)16-12(17)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H2,14,18,19)(H2,15,16,17)
• InChIKey: IVGPJVZIUHFNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-sulfamoylphenyl)-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-(2-chloro-5-sulfamoylphenyl)-1-(oxan-4-yl)urea
• Synonyms: 4-chloro-3-{[(tetrahydro-2H-pyran-4-ylamino)carbonyl]amino}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.561537
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27231485
• LogD (pH = 7.4): 0.2697049
• Log P: 0.27234825
• Molar Refractivity: 79.9326 cm^3
• Polarizability: 31.008009 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.43
• LOG S: -2.58
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 3