2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C14H19NO5S — CID 115965051

IUPAC2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-2-11-3-4-12(7-13(11)14(17)18)21(19,20)15-6-5-10(8-15)9-16/h3-4,7,10,16H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyWXKJVNYAISDXGE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.95
Rot. Bonds5

About 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 115965051) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID115965051
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-2-11-3-4-12(7-13(11)14(17)18)21(19,20)15-6-5-10(8-15)9-16/h3-4,7,10,16H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyWXKJVNYAISDXGE-UHFFFAOYSA-N
XLogP0.95
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 136581701
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
CID 166253772
(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 115965051) is 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is CCc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is WXKJVNYAISDXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-11-3-4-12(7-13(11)14(17)18)21(19,20)15-6-5-10(8-15)9-16/h3-4,7,10,16H,2,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 115965051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).