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

C20H17F3N2O4S — CID 155271632

IUPAC4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccc1
InChIInChI=1S/C20H17F3N2O4S/c1-2-13-5-6-14(19(26)27)11-18(13)30(28,29)24-16-12-15(20(21,22)23)7-8-17(16)25-9-3-4-10-25/h3-12,24H,2H2,1H3,(H,26,27)
InChIKeyWIXVNIKQEHYBIY-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.56
Rot. Bonds6

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

4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271632) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271632
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccc1
InChIInChI=1S/C20H17F3N2O4S/c1-2-13-5-6-14(19(26)27)11-18(13)30(28,29)24-16-12-15(20(21,22)23)7-8-17(16)25-9-3-4-10-25/h3-12,24H,2H2,1H3,(H,26,27)
InChIKeyWIXVNIKQEHYBIY-UHFFFAOYSA-N
XLogP4.56
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.56
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-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271632) is 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccc1.
What is the InChIKey of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is WIXVNIKQEHYBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-2-13-5-6-14(19(26)27)11-18(13)30(28,29)24-16-12-15(20(21,22)23)7-8-17(16)25-9-3-4-10-25/h3-12,24H,2H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 438.43 g/mol, XLogP of 4.56, 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-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).