3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid

C18H15F3N2O4S — CID 19935680

IUPAC3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)16-6-3-11(9-23-16)15-8-12(17(24)25)7-14(15)10-1-4-13(5-2-10)28(22,26)27/h1-6,9,12H,7-8H2,(H,24,25)(H2,22,26,27)
InChIKeyXFXLJKYNABQWFA-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid

3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 19935680) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID19935680
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)16-6-3-11(9-23-16)15-8-12(17(24)25)7-14(15)10-1-4-13(5-2-10)28(22,26)27/h1-6,9,12H,7-8H2,(H,24,25)(H2,22,26,27)
InChIKeyXFXLJKYNABQWFA-UHFFFAOYSA-N
XLogP3.15
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid (CID 19935680) is 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is XFXLJKYNABQWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c19-18(20,21)16-6-3-11(9-23-16)15-8-12(17(24)25)7-14(15)10-1-4-13(5-2-10)28(22,26)27/h1-6,9,12H,7-8H2,(H,24,25)(H2,22,26,27).
What are the key properties of 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid?
3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfamoylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 19935680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).