(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate

C14H17NO5S — CID 7725460

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C14H17NO5S/c1-21(18,19)12-7-3-2-6-11(12)14(17)20-10-13(16)15-8-4-5-9-15/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyZLLNWUZHPZRPEY-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.87
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate (PubChem CID 7725460) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
PubChem CID7725460
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C14H17NO5S/c1-21(18,19)12-7-3-2-6-11(12)14(17)20-10-13(16)15-8-4-5-9-15/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyZLLNWUZHPZRPEY-UHFFFAOYSA-N
XLogP0.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514848
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
(2-oxo-2-piperidin-1-ylethyl) 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553372
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate (CID 7725460) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate?
The InChIKey is ZLLNWUZHPZRPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(18,19)12-7-3-2-6-11(12)14(17)20-10-13(16)15-8-4-5-9-15/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate has a molecular weight of 311.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate is sourced from PubChem (CID 7725460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).