[2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C16H22N2O5S — CID 2363938

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-12(2)17-15(19)11-23-16(20)13-5-7-14(8-6-13)24(21,22)18-9-3-4-10-18/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyOAVNUKMZCGEFCM-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.15
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2363938) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2363938
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-12(2)17-15(19)11-23-16(20)13-5-7-14(8-6-13)24(21,22)18-9-3-4-10-18/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyOAVNUKMZCGEFCM-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.15
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-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3566939
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 4071992
[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
Methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 650835
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2363938) is [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CC(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OAVNUKMZCGEFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-12(2)17-15(19)11-23-16(20)13-5-7-14(8-6-13)24(21,22)18-9-3-4-10-18/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,19).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2363938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).