1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine

C22H26ClF2NO2S — CID 163787302

IUPAC1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine
SMILESCCC1(C2CCCC(C3=CC(F)CC(F)=C3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClF2NO2S/c1-2-22(10-11-22)21-5-3-4-20(15-12-17(24)14-18(25)13-15)26(21)29(27,28)19-8-6-16(23)7-9-19/h6-9,12-13,17,20-21H,2-5,10-11,14H2,1H3
InChIKeyMTQUBXQPABESQB-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.96
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine

1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine (PubChem CID 163787302) has the molecular formula C22H26ClF2NO2S and a molecular weight of 441.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine
PubChem CID163787302
Molecular FormulaC22H26ClF2NO2S
Molecular Weight441.97 g/mol
Exact Mass441.13
IUPAC Name1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine
SMILESCCC1(C2CCCC(C3=CC(F)CC(F)=C3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClF2NO2S/c1-2-22(10-11-22)21-5-3-4-20(15-12-17(24)14-18(25)13-15)26(21)29(27,28)19-8-6-16(23)7-9-19/h6-9,12-13,17,20-21H,2-5,10-11,14H2,1H3
InChIKeyMTQUBXQPABESQB-UHFFFAOYSA-N
XLogP5.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine with MolForge

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Related Compounds

2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetonitrile
CID 58584556
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
CID 11649179
[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58932380
[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 11497363
(2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-diethylpiperidin-4-one
CID 59342378
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone
CID 11540894
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 11663646
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58932381
2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 59679471
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonothioyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 70331533

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine (CID 163787302) is 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine is CCC1(C2CCCC(C3=CC(F)CC(F)=C3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine?
The InChIKey is MTQUBXQPABESQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO2S/c1-2-22(10-11-22)21-5-3-4-20(15-12-17(24)14-18(25)13-15)26(21)29(27,28)19-8-6-16(23)7-9-19/h6-9,12-13,17,20-21H,2-5,10-11,14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine?
1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine has a molecular weight of 441.97 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine is sourced from PubChem (CID 163787302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).