2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile

C24H25F3N2O4S — CID 142549245

IUPAC2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2c3ccccc3CC[C@H]2CC(F)(F)F)ccc1OCC1CCOCC1
InChIInChI=1S/C24H25F3N2O4S/c25-24(26,27)14-20-6-5-18-3-1-2-4-22(18)29(20)34(30,31)21-7-8-23(19(13-21)15-28)33-16-17-9-11-32-12-10-17/h1-4,7-8,13,17,20H,5-6,9-12,14,16H2/t20-/m0/s1
InChIKeyJSLPCTMSWRGCNJ-FQEVSTJZSA-N
MW494.54 g/mol
LogP4.83
Rot. Bonds6

About 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile

2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile (PubChem CID 142549245) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
PubChem CID142549245
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2c3ccccc3CC[C@H]2CC(F)(F)F)ccc1OCC1CCOCC1
InChIInChI=1S/C24H25F3N2O4S/c25-24(26,27)14-20-6-5-18-3-1-2-4-22(18)29(20)34(30,31)21-7-8-23(19(13-21)15-28)33-16-17-9-11-32-12-10-17/h1-4,7-8,13,17,20H,5-6,9-12,14,16H2/t20-/m0/s1
InChIKeyJSLPCTMSWRGCNJ-FQEVSTJZSA-N
XLogP4.83
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 154608813
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 160835960
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 157462031
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607
1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
CID 161422230
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile (CID 142549245) is 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile is N#Cc1cc(S(=O)(=O)N2c3ccccc3CC[C@H]2CC(F)(F)F)ccc1OCC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The InChIKey is JSLPCTMSWRGCNJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c25-24(26,27)14-20-6-5-18-3-1-2-4-22(18)29(20)34(30,31)21-7-8-23(19(13-21)15-28)33-16-17-9-11-32-12-10-17/h1-4,7-8,13,17,20H,5-6,9-12,14,16H2/t20-/m0/s1.
What are the key properties of 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile has a molecular weight of 494.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 142549245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).