3-[2-(dimethylsulfamoyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase ID: 818570
• Molecular Formular: C14H23N3O6S
• Molecular Mass: 361.41392
• Monoisotopic Mass: 361.13075647
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCCS(=O)(=O)N(C)C)cc(c1OC)OC
• InChI: InChI=1S/C14H23N3O6S/c1-17(2)24(19,20)7-6-15-14(18)16-10-8-11(21-3)13(23-5)12(9-10)22-4/h8-9H,6-7H2,1-5H3,(H2,15,16,18)
• InChIKey: UGLIKGQBHJJJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylsulfamoyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC Traditional name: 3-[2-(dimethylsulfamoyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• Synonyms: N,N-dimethyl-2-({[(3,4,5-trimethoxyphenyl)amino]carbonyl}amino)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4791602
• LogD (pH = 7.4): -0.4791607
• Log P: -0.4791602
• Molar Refractivity: 89.8991 cm^3
• Polarizability: 34.885056 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -2.51
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 7