1-(2-chloro-5-sulfamoylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase ID: 384669
• Molecular Formular: C14H19ClN4O4S
• Molecular Mass: 374.84306
• Monoisotopic Mass: 374.08155379
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCCN2C(=O)CCC2)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N)NCCCN1CCCC1=O
• InChI: InChI=1S/C14H19ClN4O4S/c15-11-5-4-10(24(16,22)23)9-12(11)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,16,22,23)(H2,17,18,21)
• InChIKey: TZZNCANZHRMKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-sulfamoylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• IUPAC Traditional name: 1-(2-chloro-5-sulfamoylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• Synonyms: 4-chloro-3-[({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5616255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15636973
• LogD (pH = 7.4): -0.15897904
• Log P: -0.15633628
• Molar Refractivity: 91.5081 cm^3
• Polarizability: 35.210106 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.69
• LOG S: -2.65
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6