4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid

C14H17NO5S — CID 94804338

IUPAC4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17NO5S/c16-13(15-7-1-2-8-15)10-21(19,20)9-11-3-5-12(6-4-11)14(17)18/h3-6H,1-2,7-10H2,(H,17,18)
InChIKeyWKTRCBNDZYARSM-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.92
Rot. Bonds5

About 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid

4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid (PubChem CID 94804338) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
PubChem CID94804338
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17NO5S/c16-13(15-7-1-2-8-15)10-21(19,20)9-11-3-5-12(6-4-11)14(17)18/h3-6H,1-2,7-10H2,(H,17,18)
InChIKeyWKTRCBNDZYARSM-UHFFFAOYSA-N
XLogP0.92
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 166512161
1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
CID 119380958
4-(3-hydroxypropylsulfonylmethyl)benzoic acid
CID 82181897
2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119492699
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
2-[(4-chlorophenyl)methylsulfonyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17225044
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid (CID 94804338) is 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)CC(=O)N2CCCC2)cc1.
What is the InChIKey of 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid?
The InChIKey is WKTRCBNDZYARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(15-7-1-2-8-15)10-21(19,20)9-11-3-5-12(6-4-11)14(17)18/h3-6H,1-2,7-10H2,(H,17,18).
What are the key properties of 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid?
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 94804338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).