3-[2-(ethanesulfonyl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase ID: 411872
• Molecular Formular: C13H21N3O6S2
• Molecular Mass: 379.45234
• Monoisotopic Mass: 379.08717741
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCS(=O)(=O)CC)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C13H21N3O6S2/c1-4-24(20,21)8-7-14-13(17)15-10-5-6-12(22-2)11(9-10)16-23(3,18)19/h5-6,9,16H,4,7-8H2,1-3H3,(H2,14,15,17)
• InChIKey: HKWIIZMPPLFVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethanesulfonyl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-[2-(ethanesulfonyl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• Synonyms: N-{5-[({[2-(ethylsulfonyl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.49413
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4986339
• LogD (pH = 7.4): -1.7131159
• Log P: -1.4947556
• Molar Refractivity: 90.3738 cm^3
• Polarizability: 35.892673 Å^3
• Polar Surface Area: 130.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.33
• LOG S: -3.0
• Polar Surface Area: 130.67 Å^2
• Rotatable Bonds: 7