2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C36H58ClN3O3S2 — CID 143121305

IUPAC2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCCCCCSC1CCCC(CCCCCC2(CC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H58ClN3O3S2/c1-2-3-10-28-44-35-14-11-13-32(40(35)45(42,43)33-17-15-30(37)16-18-33)12-6-4-7-21-36(22-23-36)29-34(41)39-26-19-31(20-27-39)38-24-8-5-9-25-38/h15-18,31-32,35H,2-14,19-29H2,1H3
InChIKeyCKVVPXMZWWAGGH-UHFFFAOYSA-N
MW680.47 g/mol
LogP8.73
Rot. Bonds16

About 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 143121305) has the molecular formula C36H58ClN3O3S2 and a molecular weight of 680.47 g/mol. Its IUPAC name is 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID143121305
Molecular FormulaC36H58ClN3O3S2
Molecular Weight680.47 g/mol
Exact Mass679.36
IUPAC Name2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCCCCCSC1CCCC(CCCCCC2(CC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H58ClN3O3S2/c1-2-3-10-28-44-35-14-11-13-32(40(35)45(42,43)33-17-15-30(37)16-18-33)12-6-4-7-21-36(22-23-36)29-34(41)39-26-19-31(20-27-39)38-24-8-5-9-25-38/h15-18,31-32,35H,2-14,19-29H2,1H3
InChIKeyCKVVPXMZWWAGGH-UHFFFAOYSA-N
XLogP8.73
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.47
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
CID 11649179
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
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
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163912900
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
CID 143164454
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 11663646
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 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 143121305) is 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is CCCCCSC1CCCC(CCCCCC2(CC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is CKVVPXMZWWAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58ClN3O3S2/c1-2-3-10-28-44-35-14-11-13-32(40(35)45(42,43)33-17-15-30(37)16-18-33)12-6-4-7-21-36(22-23-36)29-34(41)39-26-19-31(20-27-39)38-24-8-5-9-25-38/h15-18,31-32,35H,2-14,19-29H2,1H3.
What are the key properties of 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 680.47 g/mol, XLogP of 8.73, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[1-(4-chlorophenyl)sulfonyl-6-pentylsulfanylpiperidin-2-yl]pentyl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 143121305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).