6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C22H17F4N5O3S — CID 25166248

IUPAC6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1cc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2cc1F
InChIInChI=1S/C22H17F4N5O3S/c23-17-10-19-18(9-15(17)20(27)32)30-21(29-13-5-7-14(8-6-13)35(28,33)34)31(19)11-12-3-1-2-4-16(12)22(24,25)26/h1-10H,11H2,(H2,27,32)(H,29,30)(H2,28,33,34)
InChIKeyVANMQJZYFZAEFB-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.73
Rot. Bonds6

About 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 25166248) has the molecular formula C22H17F4N5O3S and a molecular weight of 507.47 g/mol. Its IUPAC name is 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID25166248
Molecular FormulaC22H17F4N5O3S
Molecular Weight507.47 g/mol
Exact Mass507.10
IUPAC Name6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1cc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2cc1F
InChIInChI=1S/C22H17F4N5O3S/c23-17-10-19-18(9-15(17)20(27)32)30-21(29-13-5-7-14(8-6-13)35(28,33)34)31(19)11-12-3-1-2-4-16(12)22(24,25)26/h1-10H,11H2,(H2,27,32)(H,29,30)(H2,28,33,34)
InChIKeyVANMQJZYFZAEFB-UHFFFAOYSA-N
XLogP3.73
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 25166248) is 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is NC(=O)c1cc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2cc1F.
What is the InChIKey of 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VANMQJZYFZAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3S/c23-17-10-19-18(9-15(17)20(27)32)30-21(29-13-5-7-14(8-6-13)35(28,33)34)31(19)11-12-3-1-2-4-16(12)22(24,25)26/h1-10H,11H2,(H2,27,32)(H,29,30)(H2,28,33,34).
What are the key properties of 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 25166248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).