3-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase ID: 508543
• Molecular Formular: C21H26ClN5O5S
• Molecular Mass: 495.97964
• Monoisotopic Mass: 495.13431764
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(=O)NCC2)cc(c1)NCc1c(ccc(c1)Cl)O)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCN1CCNC1=O)O
• InChI: InChI=1S/C21H26ClN5O5S/c1-26(2)33(31,32)18-11-14(20(29)23-5-7-27-8-6-24-21(27)30)10-17(12-18)25-13-15-9-16(22)3-4-19(15)28/h3-4,9-12,25,28H,5-8,13H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: XCAWDXRYALMMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• Synonyms: 3-[(5-chloro-2-hydroxybenzyl)amino]-5-[(dimethylamino)sulfonyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.663855
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.56245196
• LogD (pH = 7.4): 0.53993523
• Log P: 0.56282014
• Molar Refractivity: 127.4712 cm^3
• Polarizability: 48.12303 Å^3
• Polar Surface Area: 131.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.53
• LOG S: -6.08
• Polar Surface Area: 131.08 Å^2
• Rotatable Bonds: 8