1-(3-methanesulfonamido-4-methoxyphenyl)-3-[1-(thiophen-2-yl)propan-2-yl]urea

• ChemBase ID: 594355
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(Cc2sccc2)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C16H21N3O4S2/c1-11(9-13-5-4-8-24-13)17-16(20)18-12-6-7-15(23-2)14(10-12)19-25(3,21)22/h4-8,10-11,19H,9H2,1-3H3,(H2,17,18,20)
• InChIKey: ISVRRLALJCFZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-[1-(thiophen-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-[1-(thiophen-2-yl)propan-2-yl]urea
• Synonyms: N-{2-methoxy-5-[({[1-methyl-2-(2-thienyl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.494094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6552669
• LogD (pH = 7.4): 1.4407719
• Log P: 1.6591454
• Molar Refractivity: 98.4275 cm^3
• Polarizability: 38.01686 Å^3
• Polar Surface Area: 96.53 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: 2.23
• LOG S: -3.9
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6