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

C18H10F3N3O5S — CID 87928087

IUPAC1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
SMILESN#Cc1cc(C(N)=O)ccc1-n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C18H10F3N3O5S/c19-18(20,21)13-7-16(25)24(14-3-1-9(17(23)26)5-10(14)8-22)15-4-2-11(6-12(13)15)30(27,28)29/h1-7H,(H2,23,26)(H,27,28,29)
InChIKeyMOXQBZORZCVMBO-UHFFFAOYSA-N
MW437.36 g/mol
LogP2.23
Rot. Bonds3

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

1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid (PubChem CID 87928087) has the molecular formula C18H10F3N3O5S and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
PubChem CID87928087
Molecular FormulaC18H10F3N3O5S
Molecular Weight437.36 g/mol
Exact Mass437.03
IUPAC Name1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
SMILESN#Cc1cc(C(N)=O)ccc1-n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C18H10F3N3O5S/c19-18(20,21)13-7-16(25)24(14-3-1-9(17(23)26)5-10(14)8-22)15-4-2-11(6-12(13)15)30(27,28)29/h1-7H,(H2,23,26)(H,27,28,29)
InChIKeyMOXQBZORZCVMBO-UHFFFAOYSA-N
XLogP2.23
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The IUPAC name of 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid (CID 87928087) is 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid.
What is the SMILES notation for 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The canonical SMILES for 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid is N#Cc1cc(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-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The InChIKey is MOXQBZORZCVMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O5S/c19-18(20,21)13-7-16(25)24(14-3-1-9(17(23)26)5-10(14)8-22)15-4-2-11(6-12(13)15)30(27,28)29/h1-7H,(H2,23,26)(H,27,28,29).
What are the key properties of 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid has a molecular weight of 437.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-2-cyanophenyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid is sourced from PubChem (CID 87928087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).