1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid

C19H15F3N2O5S — CID 87928100

IUPAC1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
SMILESCCc1cc(C(N)=O)ccc1-n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C19H15F3N2O5S/c1-2-10-7-11(18(23)26)3-5-15(10)24-16-6-4-12(30(27,28)29)8-13(16)14(9-17(24)25)19(20,21)22/h3-9H,2H2,1H3,(H2,23,26)(H,27,28,29)
InChIKeyNXCYALRPQHUHON-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid

1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid (PubChem CID 87928100) has the molecular formula C19H15F3N2O5S and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
PubChem CID87928100
Molecular FormulaC19H15F3N2O5S
Molecular Weight440.40 g/mol
Exact Mass440.07
IUPAC Name1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
SMILESCCc1cc(C(N)=O)ccc1-n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C19H15F3N2O5S/c1-2-10-7-11(18(23)26)3-5-15(10)24-16-6-4-12(30(27,28)29)8-13(16)14(9-17(24)25)19(20,21)22/h3-9H,2H2,1H3,(H2,23,26)(H,27,28,29)
InChIKeyNXCYALRPQHUHON-UHFFFAOYSA-N
XLogP2.92
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The IUPAC name of 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid (CID 87928100) is 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid.
What is the SMILES notation for 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The canonical SMILES for 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid is CCc1cc(C(N)=O)ccc1-n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The InChIKey is NXCYALRPQHUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5S/c1-2-10-7-11(18(23)26)3-5-15(10)24-16-6-4-12(30(27,28)29)8-13(16)14(9-17(24)25)19(20,21)22/h3-9H,2H2,1H3,(H2,23,26)(H,27,28,29).
What are the key properties of 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid has a molecular weight of 440.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-2-ethylphenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid is sourced from PubChem (CID 87928100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).