1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(ethanesulfonyl)ethyl]urea

• ChemBase ID: 757307
• Molecular Formular: C13H22N4O5S2
• Molecular Mass: 378.46758
• Monoisotopic Mass: 378.10316182
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCS(=O)(=O)CC)ccc1)N(C)C
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H22N4O5S2/c1-4-23(19,20)9-8-14-13(18)15-11-6-5-7-12(10-11)16-24(21,22)17(2)3/h5-7,10,16H,4,8-9H2,1-3H3,(H2,14,15,18)
• InChIKey: AHTXQVNXWHLBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(ethanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(ethanesulfonyl)ethyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[2-(ethylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.729105
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3457901
• LogD (pH = 7.4): -1.3459672
• Log P: -1.3457867
• Molar Refractivity: 92.4787 cm^3
• Polarizability: 36.688786 Å^3
• Polar Surface Area: 124.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -3.0
• Polar Surface Area: 124.68 Å^2
• Rotatable Bonds: 6