[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

C20H29ClN2O5S — CID 46791269

IUPAC[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCCC1CCCCN1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H29ClN2O5S/c1-5-15-8-6-7-11-23(15)18(24)13-28-19(25)14-9-10-16(21)17(12-14)29(26,27)22-20(2,3)4/h9-10,12,15,22H,5-8,11,13H2,1-4H3
InChIKeyYOKFWOGIFPBJPP-UHFFFAOYSA-N
MW444.98 g/mol
LogP3.36
Rot. Bonds6

About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (PubChem CID 46791269) has the molecular formula C20H29ClN2O5S and a molecular weight of 444.98 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
PubChem CID46791269
Molecular FormulaC20H29ClN2O5S
Molecular Weight444.98 g/mol
Exact Mass444.15
IUPAC Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCCC1CCCCN1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H29ClN2O5S/c1-5-15-8-6-7-11-23(15)18(24)13-28-19(25)14-9-10-16(21)17(12-14)29(26,27)22-20(2,3)4/h9-10,12,15,22H,5-8,11,13H2,1-4H3
InChIKeyYOKFWOGIFPBJPP-UHFFFAOYSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate with MolForge

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Related Compounds

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974631
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 55304080
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 7203935
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133637
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 55318010
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204309

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (CID 46791269) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is CCC1CCCCN1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The InChIKey is YOKFWOGIFPBJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5S/c1-5-15-8-6-7-11-23(15)18(24)13-28-19(25)14-9-10-16(21)17(12-14)29(26,27)22-20(2,3)4/h9-10,12,15,22H,5-8,11,13H2,1-4H3.
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate has a molecular weight of 444.98 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 46791269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).