N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C26H23F3N2O4S — CID 3184157

IUPACN-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C26H23F3N2O4S/c1-2-35-22-11-12-24-19(14-22)13-20(25(32)30-24)17-31(16-18-7-4-3-5-8-18)36(33,34)23-10-6-9-21(15-23)26(27,28)29/h3-15H,2,16-17H2,1H3,(H,30,32)
InChIKeyAQYWHKUAYOWBLJ-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.34
Rot. Bonds8

About N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3184157) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3184157
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC NameN-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C26H23F3N2O4S/c1-2-35-22-11-12-24-19(14-22)13-20(25(32)30-24)17-31(16-18-7-4-3-5-8-18)36(33,34)23-10-6-9-21(15-23)26(27,28)29/h3-15H,2,16-17H2,1H3,(H,30,32)
InChIKeyAQYWHKUAYOWBLJ-UHFFFAOYSA-N
XLogP5.34
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 3184164
N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1161532
2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 3184158
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3184229
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1165237
N-benzyl-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164875
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1161660
2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1165045
N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 2028486
ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
CID 1165640
4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 1165278

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 3184157) is N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1.
What is the InChIKey of N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AQYWHKUAYOWBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-2-35-22-11-12-24-19(14-22)13-20(25(32)30-24)17-31(16-18-7-4-3-5-8-18)36(33,34)23-10-6-9-21(15-23)26(27,28)29/h3-15H,2,16-17H2,1H3,(H,30,32).
What are the key properties of N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3184157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).