1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C25H19F5N4O5S — CID 130277692

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C25H19F5N4O5S/c1-31-40(36,37)17-8-5-14(6-9-17)12-32-22(35)15-7-10-19-18(11-15)33-23(24(26,27)28)34(19)13-16-3-2-4-20-21(16)39-25(29,30)38-20/h2-11,31H,12-13H2,1H3,(H,32,35)
InChIKeyKXAIKUXEOIGCMN-UHFFFAOYSA-N
MW582.51 g/mol
LogP4.26
Rot. Bonds7

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277692) has the molecular formula C25H19F5N4O5S and a molecular weight of 582.51 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277692
Molecular FormulaC25H19F5N4O5S
Molecular Weight582.51 g/mol
Exact Mass582.10
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C25H19F5N4O5S/c1-31-40(36,37)17-8-5-14(6-9-17)12-32-22(35)15-7-10-19-18(11-15)33-23(24(26,27)28)34(19)13-16-3-2-4-20-21(16)39-25(29,30)38-20/h2-11,31H,12-13H2,1H3,(H,32,35)
InChIKeyKXAIKUXEOIGCMN-UHFFFAOYSA-N
XLogP4.26
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277692) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is KXAIKUXEOIGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O5S/c1-31-40(36,37)17-8-5-14(6-9-17)12-32-22(35)15-7-10-19-18(11-15)33-23(24(26,27)28)34(19)13-16-3-2-4-20-21(16)39-25(29,30)38-20/h2-11,31H,12-13H2,1H3,(H,32,35).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 582.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).