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

C24H25F3N2O5S — CID 1165292

IUPACN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1
InChIInChI=1S/C24H25F3N2O5S/c1-2-33-18-9-10-21-16(13-18)12-17(23(30)28-21)14-29(15-19-6-5-11-34-19)35(31,32)22-8-4-3-7-20(22)24(25,26)27/h3-4,7-10,12-13,19H,2,5-6,11,14-15H2,1H3,(H,28,30)/t19-/m1/s1
InChIKeyKWHWESSCICWESB-LJQANCHMSA-N
MW510.53 g/mol
LogP4.32
Rot. Bonds8

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

N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 1165292) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID1165292
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC NameN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1
InChIInChI=1S/C24H25F3N2O5S/c1-2-33-18-9-10-21-16(13-18)12-17(23(30)28-21)14-29(15-19-6-5-11-34-19)35(31,32)22-8-4-3-7-20(22)24(25,26)27/h3-4,7-10,12-13,19H,2,5-6,11,14-15H2,1H3,(H,28,30)/t19-/m1/s1
InChIKeyKWHWESSCICWESB-LJQANCHMSA-N
XLogP4.32
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3185987
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1459162
2-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183883
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea
CID 3216643
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1164813
ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1165098
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373443
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184347
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373444
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551009
4-acetyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184134
2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184270

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 1165292) is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1.
What is the InChIKey of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KWHWESSCICWESB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-2-33-18-9-10-21-16(13-18)12-17(23(30)28-21)14-29(15-19-6-5-11-34-19)35(31,32)22-8-4-3-7-20(22)24(25,26)27/h3-4,7-10,12-13,19H,2,5-6,11,14-15H2,1H3,(H,28,30)/t19-/m1/s1.
What are the key properties of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 510.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 1165292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).