3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid

C14H19NO5S — CID 114797281

IUPAC3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C14H19NO5S/c16-7-5-11-4-6-15(9-11)21(19,20)10-12-2-1-3-13(8-12)14(17)18/h1-3,8,11,16H,4-7,9-10H2,(H,17,18)
InChIKeyWSWFEMPRYVAXFF-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.92
Rot. Bonds6

About 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid

3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid (PubChem CID 114797281) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
PubChem CID114797281
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C14H19NO5S/c16-7-5-11-4-6-15(9-11)21(19,20)10-12-2-1-3-13(8-12)14(17)18/h1-3,8,11,16H,4-7,9-10H2,(H,17,18)
InChIKeyWSWFEMPRYVAXFF-UHFFFAOYSA-N
XLogP0.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
CID 114797376
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
CID 107211950
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid (CID 114797281) is 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)(=O)N2CCC(CCO)C2)c1.
What is the InChIKey of 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
The InChIKey is WSWFEMPRYVAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-7-5-11-4-6-15(9-11)21(19,20)10-12-2-1-3-13(8-12)14(17)18/h1-3,8,11,16H,4-7,9-10H2,(H,17,18).
What are the key properties of 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid?
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 114797281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).