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

C26H40ClN3O3S2 — CID 70331533

IUPAC2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonothioyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
SMILESCC[C@@H]1CCC[C@H](C2(CC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=S)c1ccc(Cl)cc1
InChIInChI=1S/C26H40ClN3O3S2/c1-4-21-6-5-7-23(30(21)35(33,34)22-10-8-20(27)9-11-22)26(12-13-26)18-24(32)28-14-16-29(17-15-28)25(2,3)19-31/h8-11,21,23,31H,4-7,12-19H2,1-3H3/t21-,23-,35?/m1/s1
InChIKeyICMSWAHTEHLTGV-IQSMOVSZSA-N
MW542.21 g/mol
LogP4.08
Rot. Bonds8

About 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

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 (PubChem CID 70331533) has the molecular formula C26H40ClN3O3S2 and a molecular weight of 542.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonothioyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
PubChem CID70331533
Molecular FormulaC26H40ClN3O3S2
Molecular Weight542.21 g/mol
Exact Mass541.22
IUPAC Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonothioyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
SMILESCC[C@@H]1CCC[C@H](C2(CC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=S)c1ccc(Cl)cc1
InChIInChI=1S/C26H40ClN3O3S2/c1-4-21-6-5-7-23(30(21)35(33,34)22-10-8-20(27)9-11-22)26(12-13-26)18-24(32)28-14-16-29(17-15-28)25(2,3)19-31/h8-11,21,23,31H,4-7,12-19H2,1-3H3/t21-,23-,35?/m1/s1
InChIKeyICMSWAHTEHLTGV-IQSMOVSZSA-N
XLogP4.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
2-[1-[(4S,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-hydroxypiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 58584490
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-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 11663646
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-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 67346038
[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
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-methylpiperidin-2-yl]cyclopropyl]-1-morpholin-4-ylethanone
CID 70331736
methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate
CID 58584473
2-cyclopropyl-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 143121293
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=S)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is ICMSWAHTEHLTGV-IQSMOVSZSA-N. The full InChI is InChI=1S/C26H40ClN3O3S2/c1-4-21-6-5-7-23(30(21)35(33,34)22-10-8-20(27)9-11-22)26(12-13-26)18-24(32)28-14-16-29(17-15-28)25(2,3)19-31/h8-11,21,23,31H,4-7,12-19H2,1-3H3/t21-,23-,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.21 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70331533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).