methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

C23H19F3N4O4S — CID 45272994

IUPACmethyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O4S/c1-34-21(31)14-6-11-20-19(12-14)29-22(28-16-7-9-17(10-8-16)35(27,32)33)30(20)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,28,29)(H2,27,32,33)
InChIKeyQWFLSDYHEXUFAM-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 45272994) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID45272994
Molecular FormulaC23H19F3N4O4S
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Namemethyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O4S/c1-34-21(31)14-6-11-20-19(12-14)29-22(28-16-7-9-17(10-8-16)35(27,32)33)30(20)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,28,29)(H2,27,32,33)
InChIKeyQWFLSDYHEXUFAM-UHFFFAOYSA-N
XLogP4.28
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (CID 45272994) is methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is QWFLSDYHEXUFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c1-34-21(31)14-6-11-20-19(12-14)29-22(28-16-7-9-17(10-8-16)35(27,32)33)30(20)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,28,29)(H2,27,32,33).
What are the key properties of methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 45272994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).