3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid

C12H16N2O4S — CID 62067855

IUPAC3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
SMILESNC1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O4S/c13-11-4-5-14(7-11)19(17,18)8-9-2-1-3-10(6-9)12(15)16/h1-3,6,11H,4-5,7-8,13H2,(H,15,16)
InChIKeyVIWYQAQMRSOMJS-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.25
Rot. Bonds4

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

3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid (PubChem CID 62067855) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
PubChem CID62067855
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
SMILESNC1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O4S/c13-11-4-5-14(7-11)19(17,18)8-9-2-1-3-10(6-9)12(15)16/h1-3,6,11H,4-5,7-8,13H2,(H,15,16)
InChIKeyVIWYQAQMRSOMJS-UHFFFAOYSA-N
XLogP0.25
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid (CID 62067855) is 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid is NC1CCN(S(=O)(=O)Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
The InChIKey is VIWYQAQMRSOMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c13-11-4-5-14(7-11)19(17,18)8-9-2-1-3-10(6-9)12(15)16/h1-3,6,11H,4-5,7-8,13H2,(H,15,16).
What are the key properties of 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 62067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).