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

C21H16F4N2O4S — CID 155271215

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C21H16F4N2O4S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-32(30,31)19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29)
InChIKeyPNEYTUPURFQFAN-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.01
Rot. Bonds6

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

4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271215) has the molecular formula C21H16F4N2O4S and a molecular weight of 468.43 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271215
Molecular FormulaC21H16F4N2O4S
Molecular Weight468.43 g/mol
Exact Mass468.08
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C21H16F4N2O4S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-32(30,31)19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29)
InChIKeyPNEYTUPURFQFAN-UHFFFAOYSA-N
XLogP5.01
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271215) is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is PNEYTUPURFQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O4S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-32(30,31)19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 468.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).