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

C20H27ClN2O5S — CID 2514244

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NC1CCCCC1
InChIInChI=1S/C20H27ClN2O5S/c21-17-10-9-15(13-18(17)29(26,27)23-11-5-2-6-12-23)20(25)28-14-19(24)22-16-7-3-1-4-8-16/h9-10,13,16H,1-8,11-12,14H2,(H,22,24)
InChIKeyHHBJBWJVOBUWKB-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.12
Rot. Bonds6

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

[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2514244) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2514244
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NC1CCCCC1
InChIInChI=1S/C20H27ClN2O5S/c21-17-10-9-15(13-18(17)29(26,27)23-11-5-2-6-12-23)20(25)28-14-19(24)22-16-7-3-1-4-8-16/h9-10,13,16H,1-8,11-12,14H2,(H,22,24)
InChIKeyHHBJBWJVOBUWKB-UHFFFAOYSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 3930682
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
(2-Morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2099376
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 2514244) is [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HHBJBWJVOBUWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5S/c21-17-10-9-15(13-18(17)29(26,27)23-11-5-2-6-12-23)20(25)28-14-19(24)22-16-7-3-1-4-8-16/h9-10,13,16H,1-8,11-12,14H2,(H,22,24).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 442.97 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2514244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).