[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C24H36N2O4S — CID 55673136

IUPAC[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)C4CCCCC43)CC2)cc1
InChIInChI=1S/C24H36N2O4S/c1-3-30-20-8-10-21(11-9-20)31(28,29)25-15-13-19(14-16-25)24(27)26-17-12-18(2)22-6-4-5-7-23(22)26/h8-11,18-19,22-23H,3-7,12-17H2,1-2H3
InChIKeyFEZYHWQZTHMWEI-UHFFFAOYSA-N
MW448.63 g/mol
LogP3.91
Rot. Bonds5

About [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 55673136) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID55673136
Molecular FormulaC24H36N2O4S
Molecular Weight448.63 g/mol
Exact Mass448.24
IUPAC Name[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)C4CCCCC43)CC2)cc1
InChIInChI=1S/C24H36N2O4S/c1-3-30-20-8-10-21(11-9-20)31(28,29)25-15-13-19(14-16-25)24(27)26-17-12-18(2)22-6-4-5-7-23(22)26/h8-11,18-19,22-23H,3-7,12-17H2,1-2H3
InChIKeyFEZYHWQZTHMWEI-UHFFFAOYSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31432669
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 31288933
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8623270
1-(6-ethoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxamide
CID 25252531

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 55673136) is [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)C4CCCCC43)CC2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is FEZYHWQZTHMWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-3-30-20-8-10-21(11-9-20)31(28,29)25-15-13-19(14-16-25)24(27)26-17-12-18(2)22-6-4-5-7-23(22)26/h8-11,18-19,22-23H,3-7,12-17H2,1-2H3.
What are the key properties of [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 448.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55673136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).