[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C21H29ClN2O5S — CID 4877834

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1
InChIInChI=1S/C21H29ClN2O5S/c1-23(17-8-4-2-5-9-17)20(25)15-29-21(26)16-10-11-18(22)19(14-16)30(27,28)24-12-6-3-7-13-24/h10-11,14,17H,2-9,12-13,15H2,1H3
InChIKeyXCZPEAKNTWDKRW-UHFFFAOYSA-N
MW456.99 g/mol
LogP3.46
Rot. Bonds6

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 4877834) has the molecular formula C21H29ClN2O5S and a molecular weight of 456.99 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID4877834
Molecular FormulaC21H29ClN2O5S
Molecular Weight456.99 g/mol
Exact Mass456.15
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1
InChIInChI=1S/C21H29ClN2O5S/c1-23(17-8-4-2-5-9-17)20(25)15-29-21(26)16-10-11-18(22)19(14-16)30(27,28)24-12-6-3-7-13-24/h10-11,14,17H,2-9,12-13,15H2,1H3
InChIKeyXCZPEAKNTWDKRW-UHFFFAOYSA-N
XLogP3.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
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-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3475512
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 4877834) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is XCZPEAKNTWDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O5S/c1-23(17-8-4-2-5-9-17)20(25)15-29-21(26)16-10-11-18(22)19(14-16)30(27,28)24-12-6-3-7-13-24/h10-11,14,17H,2-9,12-13,15H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 456.99 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4877834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).