[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C21H29ClN2O5S — CID 4113260

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H29ClN2O5S/c1-15-7-6-8-16(2)24(15)20(25)14-29-21(26)17-9-10-18(22)19(13-17)30(27,28)23-11-4-3-5-12-23/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3
InChIKeyJDWBCUYPSLOMGW-UHFFFAOYSA-N
MW456.99 g/mol
LogP3.46
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 4113260) has the molecular formula C21H29ClN2O5S and a molecular weight of 456.99 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID4113260
Molecular FormulaC21H29ClN2O5S
Molecular Weight456.99 g/mol
Exact Mass456.15
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H29ClN2O5S/c1-15-7-6-8-16(2)24(15)20(25)14-29-21(26)17-9-10-18(22)19(13-17)30(27,28)23-11-4-3-5-12-23/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3
InChIKeyJDWBCUYPSLOMGW-UHFFFAOYSA-N
XLogP3.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 4147904
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 40950079
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 4113260) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is CC1CCCC(C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JDWBCUYPSLOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O5S/c1-15-7-6-8-16(2)24(15)20(25)14-29-21(26)17-9-10-18(22)19(13-17)30(27,28)23-11-4-3-5-12-23/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 456.99 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4113260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).