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

C20H16F4N2O4S — CID 155271568

IUPAC4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)c(F)cc1-n1cccc1
InChIInChI=1S/C20H16F4N2O4S/c1-2-12-5-6-13(19(27)28)9-18(12)31(29,30)25-16-10-14(20(22,23)24)15(21)11-17(16)26-7-3-4-8-26/h3-11,25H,2H2,1H3,(H,27,28)
InChIKeyFZMGHNUDECYJEJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.70
Rot. Bonds6

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

4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271568) has the molecular formula C20H16F4N2O4S and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271568
Molecular FormulaC20H16F4N2O4S
Molecular Weight456.42 g/mol
Exact Mass456.08
IUPAC Name4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)c(F)cc1-n1cccc1
InChIInChI=1S/C20H16F4N2O4S/c1-2-12-5-6-13(19(27)28)9-18(12)31(29,30)25-16-10-14(20(22,23)24)15(21)11-17(16)26-7-3-4-8-26/h3-11,25H,2H2,1H3,(H,27,28)
InChIKeyFZMGHNUDECYJEJ-UHFFFAOYSA-N
XLogP4.70
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271568) is 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)c(F)cc1-n1cccc1.
What is the InChIKey of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is FZMGHNUDECYJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O4S/c1-2-12-5-6-13(19(27)28)9-18(12)31(29,30)25-16-10-14(20(22,23)24)15(21)11-17(16)26-7-3-4-8-26/h3-11,25H,2H2,1H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 456.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).