3-(3-hydroxypropyl)-1-(3-methanesulfonamidophenyl)-3-(thiophen-2-ylmethyl)urea

• ChemBase ID: 334537
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2sccc2)CCCO)ccc1)C
• Canonical SMILES: OCCCN(C(=O)Nc1cccc(c1)NS(=O)(=O)C)Cc1cccs1
• InChI: InChI=1S/C16H21N3O4S2/c1-25(22,23)18-14-6-2-5-13(11-14)17-16(21)19(8-4-9-20)12-15-7-3-10-24-15/h2-3,5-7,10-11,18,20H,4,8-9,12H2,1H3,(H,17,21)
• InChIKey: IESSSFXEWKLBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-1-(3-methanesulfonamidophenyl)-3-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 3-(3-hydroxypropyl)-1-(3-methanesulfonamidophenyl)-3-(thiophen-2-ylmethyl)urea
• Synonyms: N-[3-({[(3-hydroxypropyl)(2-thienylmethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7050741
• LogD (pH = 7.4): 0.70194095
• Log P: 0.7051142
• Molar Refractivity: 98.7345 cm^3
• Polarizability: 37.962246 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -3.09
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7