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

C22H21F3N2O4S — CID 155271674

IUPAC4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccn1C
InChIInChI=1S/C22H21F3N2O4S/c1-4-14-7-9-16(21(28)29)13(2)20(14)32(30,31)26-18-12-15(22(23,24)25)8-10-17(18)19-6-5-11-27(19)3/h5-12,26H,4H2,1-3H3,(H,28,29)
InChIKeyFLGCRCGTYCXTJC-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.08
Rot. Bonds6

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

4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271674) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271674
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccn1C
InChIInChI=1S/C22H21F3N2O4S/c1-4-14-7-9-16(21(28)29)13(2)20(14)32(30,31)26-18-12-15(22(23,24)25)8-10-17(18)19-6-5-11-27(19)3/h5-12,26H,4H2,1-3H3,(H,28,29)
InChIKeyFLGCRCGTYCXTJC-UHFFFAOYSA-N
XLogP5.08
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid 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 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271674) is 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccn1C.
What is the InChIKey of 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is FLGCRCGTYCXTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-4-14-7-9-16(21(28)29)13(2)20(14)32(30,31)26-18-12-15(22(23,24)25)8-10-17(18)19-6-5-11-27(19)3/h5-12,26H,4H2,1-3H3,(H,28,29).
What are the key properties of 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 466.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).