[1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate

C29H45N3O4S — CID 143020445

IUPAC[1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(C)(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H45N3O4S/c1-4-24-9-8-10-26(32(24)37(34,35)25-13-11-23(2)12-14-25)29(15-16-29)36-27(33)30-21-17-28(3,18-22-30)31-19-6-5-7-20-31/h11-14,24,26H,4-10,15-22H2,1-3H3/t24-,26-/m1/s1
InChIKeyWHCMOMJJJRXTAW-AOYPEHQESA-N
MW531.76 g/mol
LogP5.33
Rot. Bonds6

About [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate

[1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 143020445) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID143020445
Molecular FormulaC29H45N3O4S
Molecular Weight531.76 g/mol
Exact Mass531.31
IUPAC Name[1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(C)(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H45N3O4S/c1-4-24-9-8-10-26(32(24)37(34,35)25-13-11-23(2)12-14-25)29(15-16-29)36-27(33)30-21-17-28(3,18-22-30)31-19-6-5-7-20-31/h11-14,24,26H,4-10,15-22H2,1-3H3/t24-,26-/m1/s1
InChIKeyWHCMOMJJJRXTAW-AOYPEHQESA-N
XLogP5.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[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-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850147
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 4-hydroxypiperidine-1-carboxylate
CID 11562172
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
CID 11649179
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-carbamoylpiperidine-1-carboxylate
CID 11497376
[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-[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
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 11526349

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate (CID 143020445) is [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate is CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(C)(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is WHCMOMJJJRXTAW-AOYPEHQESA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-4-24-9-8-10-26(32(24)37(34,35)25-13-11-23(2)12-14-25)29(15-16-29)36-27(33)30-21-17-28(3,18-22-30)31-19-6-5-7-20-31/h11-14,24,26H,4-10,15-22H2,1-3H3/t24-,26-/m1/s1.
What are the key properties of [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate?
[1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 531.76 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6R)-6-ethyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 143020445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).