4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C21H19F3N2O4S — CID 155271608

IUPAC4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccn1C
InChIInChI=1S/C21H19F3N2O4S/c1-3-13-6-7-14(20(27)28)11-19(13)31(29,30)25-17-12-15(21(22,23)24)8-9-16(17)18-5-4-10-26(18)2/h4-12,25H,3H2,1-2H3,(H,27,28)
InChIKeyNOTOQXOBMRNVGO-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.77
Rot. Bonds6

About 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271608) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271608
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccn1C
InChIInChI=1S/C21H19F3N2O4S/c1-3-13-6-7-14(20(27)28)11-19(13)31(29,30)25-17-12-15(21(22,23)24)8-9-16(17)18-5-4-10-26(18)2/h4-12,25H,3H2,1-2H3,(H,27,28)
InChIKeyNOTOQXOBMRNVGO-UHFFFAOYSA-N
XLogP4.77
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271608) is 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccn1C.
What is the InChIKey of 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is NOTOQXOBMRNVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-3-13-6-7-14(20(27)28)11-19(13)31(29,30)25-17-12-15(21(22,23)24)8-9-16(17)18-5-4-10-26(18)2/h4-12,25H,3H2,1-2H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 452.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).