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

C27H40ClN3O5S — CID 58584490

IUPAC2-[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
SMILESCC(C)(CO)N1CCN(C(=O)CC2(C3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H40ClN3O5S/c1-26(2,18-32)30-13-11-29(12-14-30)25(34)17-27(9-10-27)24-16-21(33)15-23(19-3-4-19)31(24)37(35,36)22-7-5-20(28)6-8-22/h5-8,19,21,23-24,32-33H,3-4,9-18H2,1-2H3/t21-,23-,24?/m0/s1
InChIKeyFVMSLFYQMWOIFN-GXBCDIMNSA-N
MW554.15 g/mol
LogP2.72
Rot. Bonds8

About 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

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 (PubChem CID 58584490) has the molecular formula C27H40ClN3O5S and a molecular weight of 554.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58584490
Molecular FormulaC27H40ClN3O5S
Molecular Weight554.15 g/mol
Exact Mass553.24
IUPAC Name2-[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
SMILESCC(C)(CO)N1CCN(C(=O)CC2(C3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H40ClN3O5S/c1-26(2,18-32)30-13-11-29(12-14-30)25(34)17-27(9-10-27)24-16-21(33)15-23(19-3-4-19)31(24)37(35,36)22-7-5-20(28)6-8-22/h5-8,19,21,23-24,32-33H,3-4,9-18H2,1-2H3/t21-,23-,24?/m0/s1
InChIKeyFVMSLFYQMWOIFN-GXBCDIMNSA-N
XLogP2.72
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.15
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-methylpiperidin-2-yl]cyclopropyl]-1-morpholin-4-ylethanone
CID 70331736
[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 67346038
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
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
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
CID 11649179
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 11526349
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone
CID 58602865
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CO)N1CCN(C(=O)CC2(C3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is FVMSLFYQMWOIFN-GXBCDIMNSA-N. The full InChI is InChI=1S/C27H40ClN3O5S/c1-26(2,18-32)30-13-11-29(12-14-30)25(34)17-27(9-10-27)24-16-21(33)15-23(19-3-4-19)31(24)37(35,36)22-7-5-20(28)6-8-22/h5-8,19,21,23-24,32-33H,3-4,9-18H2,1-2H3/t21-,23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.15 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58584490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).