4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid

C14H19NO5S — CID 103540436

IUPAC4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
SMILESCOC1CCN(CCS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H19NO5S/c1-20-12-6-7-15(10-12)8-9-21(18,19)13-4-2-11(3-5-13)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyDKLSWYIBXPSANE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.88
Rot. Bonds6

About 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid

4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid (PubChem CID 103540436) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
PubChem CID103540436
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
SMILESCOC1CCN(CCS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H19NO5S/c1-20-12-6-7-15(10-12)8-9-21(18,19)13-4-2-11(3-5-13)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyDKLSWYIBXPSANE-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
CID 103534148
2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl benzoate
CID 130427918
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 63031361
[1-[2-(4-tert-butylphenyl)sulfonylethyl]piperidin-4-yl]methanol
CID 111564963
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103535134
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
CID 106206493
1-(4-chlorophenyl)-2-(3-methoxypyrrolidin-1-yl)ethanone
CID 103535548
2-amino-4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103537951
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
1-[2-(4-methylphenyl)sulfonylethyl]piperidine-4-carboxamide
CID 23735152

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid (CID 103540436) is 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid is COC1CCN(CCS(=O)(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid?
The InChIKey is DKLSWYIBXPSANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-12-6-7-15(10-12)8-9-21(18,19)13-4-2-11(3-5-13)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17).
What are the key properties of 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid?
4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 103540436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).