2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid

C14H17NO5S — CID 43117031

IUPAC2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
SMILESCC(C(=O)N1CCCC1)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H17NO5S/c1-10(13(16)15-8-4-5-9-15)21(19,20)12-7-3-2-6-11(12)14(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyIDPKCQNTOULBSK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.17
Rot. Bonds4

About 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid

2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid (PubChem CID 43117031) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
PubChem CID43117031
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
SMILESCC(C(=O)N1CCCC1)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H17NO5S/c1-10(13(16)15-8-4-5-9-15)21(19,20)12-7-3-2-6-11(12)14(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyIDPKCQNTOULBSK-UHFFFAOYSA-N
XLogP1.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117020
2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117021
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117022
(2R)-1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylpropan-1-one
CID 94149675
2-(2-aminophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 61367612
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 24696772
2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 61369164
2-(2-amino-5-fluorophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81183690
2-[(3-amino-4-pyridinyl)sulfonyl]-1-pyrrolidin-1-ylpropan-1-one
CID 62113460
(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 125145711
2-(2-amino-5-methoxyphenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81201309
2-(2-amino-6-chlorophenyl)sulfonyl-1-piperidin-1-ylpropan-1-one
CID 81185324

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid?
The IUPAC name of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid (CID 43117031) is 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid is CC(C(=O)N1CCCC1)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid?
The InChIKey is IDPKCQNTOULBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(13(16)15-8-4-5-9-15)21(19,20)12-7-3-2-6-11(12)14(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid?
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43117031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).