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

C21H29ClN2O5S — CID 42970356

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C21H29ClN2O5S/c1-15-5-8-17(9-6-15)23-20(25)14-29-21(26)16-7-10-18(22)19(13-16)30(27,28)24-11-3-2-4-12-24/h7,10,13,15,17H,2-6,8-9,11-12,14H2,1H3,(H,23,25)
InChIKeyICIVASHOPPLAEB-UHFFFAOYSA-N
MW456.99 g/mol
LogP3.37
Rot. Bonds6

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

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 42970356) has the molecular formula C21H29ClN2O5S and a molecular weight of 456.99 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID42970356
Molecular FormulaC21H29ClN2O5S
Molecular Weight456.99 g/mol
Exact Mass456.15
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C21H29ClN2O5S/c1-15-5-8-17(9-6-15)23-20(25)14-29-21(26)16-7-10-18(22)19(13-16)30(27,28)24-11-3-2-4-12-24/h7,10,13,15,17H,2-6,8-9,11-12,14H2,1H3,(H,23,25)
InChIKeyICIVASHOPPLAEB-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3601244
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23912249
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 42970356) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is CC1CCC(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ICIVASHOPPLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O5S/c1-15-5-8-17(9-6-15)23-20(25)14-29-21(26)16-7-10-18(22)19(13-16)30(27,28)24-11-3-2-4-12-24/h7,10,13,15,17H,2-6,8-9,11-12,14H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 456.99 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42970356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).