2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide

C13H11F3N2O5S — CID 155965638

IUPAC2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c[nH]c2c(OC(F)(F)F)cccc2c1=O
InChIInChI=1S/C13H11F3N2O5S/c1-24(21,22)6-10(19)18-8-5-17-11-7(12(8)20)3-2-4-9(11)23-13(14,15)16/h2-5H,6H2,1H3,(H,17,20)(H,18,19)
InChIKeyPXDXIRONXQRRMX-UHFFFAOYSA-N
MW364.30 g/mol
LogP1.41
Rot. Bonds4

About 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide

2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide (PubChem CID 155965638) has the molecular formula C13H11F3N2O5S and a molecular weight of 364.30 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide
PubChem CID155965638
Molecular FormulaC13H11F3N2O5S
Molecular Weight364.30 g/mol
Exact Mass364.03
IUPAC Name2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c[nH]c2c(OC(F)(F)F)cccc2c1=O
InChIInChI=1S/C13H11F3N2O5S/c1-24(21,22)6-10(19)18-8-5-17-11-7(12(8)20)3-2-4-9(11)23-13(14,15)16/h2-5H,6H2,1H3,(H,17,20)(H,18,19)
InChIKeyPXDXIRONXQRRMX-UHFFFAOYSA-N
XLogP1.41
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]methanesulfonamide
CID 167944942
N-(2-hydroxyethyl)-4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxamide
CID 91640381
1-(8-methoxy-4-oxo-1H-quinolin-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 23609031
N-(2-iodophenyl)-2-methylsulfonylacetamide
CID 47207428
N-(2-methoxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 42589534
3-(methylsulfonylmethyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16572209
3-amino-8-methoxy-1H-quinolin-4-one
CID 115018054
N-(4-fluoro-2-iodophenyl)-2-methylsulfonylacetamide
CID 79766482
4-amino-N-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 43642919
1-(8-chloro-4-oxo-1H-quinolin-3-yl)-3-methylurea
CID 6490425
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 38512223
N-[5-chloro-2-(trifluoromethoxy)phenyl]-2-(methylsulfamoyl)acetamide
CID 126824127

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide (CID 155965638) is 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c[nH]c2c(OC(F)(F)F)cccc2c1=O.
What is the InChIKey of 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide?
The InChIKey is PXDXIRONXQRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S/c1-24(21,22)6-10(19)18-8-5-17-11-7(12(8)20)3-2-4-9(11)23-13(14,15)16/h2-5H,6H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide?
2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide has a molecular weight of 364.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[4-oxo-8-(trifluoromethoxy)-1H-quinolin-3-yl]acetamide is sourced from PubChem (CID 155965638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).