3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid

C14H19NO5S — CID 115965126

IUPAC3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-10(16)13-5-6-15(8-13)21(19,20)9-11-3-2-4-12(7-11)14(17)18/h2-4,7,10,13,16H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyJDYQWPIDUZRHDM-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.92
Rot. Bonds5

About 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid

3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid (PubChem CID 115965126) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
PubChem CID115965126
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-10(16)13-5-6-15(8-13)21(19,20)9-11-3-2-4-12(7-11)14(17)18/h2-4,7,10,13,16H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyJDYQWPIDUZRHDM-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
1-[1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627597
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid (CID 115965126) is 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid is CC(O)C1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The InChIKey is JDYQWPIDUZRHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(16)13-5-6-15(8-13)21(19,20)9-11-3-2-4-12(7-11)14(17)18/h2-4,7,10,13,16H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 115965126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).