3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(thiophen-3-ylmethyl)amino]benzamide

• ChemBase ID: 699231
• Molecular Formular: C20H25N5O3S2
• Molecular Mass: 447.5742
• Monoisotopic Mass: 447.13988169
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cscc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccsc2)cc(c1)S(=O)(=O)N(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C20H25N5O3S2/c1-24(2)30(27,28)19-11-17(10-18(12-19)23-13-16-4-9-29-14-16)20(26)22-5-3-7-25-8-6-21-15-25/h4,6,8-12,14-15,23H,3,5,7,13H2,1-2H3,(H,22,26)
• InChIKey: PAVVJXKZXMJEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(thiophen-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-[(thiophen-3-ylmethyl)amino]benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(3-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5126048
• LogD (pH = 7.4): 0.97685844
• Log P: 1.045525
• Molar Refractivity: 120.7025 cm^3
• Polarizability: 45.329575 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -5.8
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9