3-(piperidin-1-ylsulfonylmethyl)benzoic acid

C13H17NO4S — CID 43173213

IUPAC3-(piperidin-1-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-6-4-5-11(9-12)10-19(17,18)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)
InChIKeyGPDOASHQDHHIGT-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.70
Rot. Bonds4

About 3-(piperidin-1-ylsulfonylmethyl)benzoic acid

3-(piperidin-1-ylsulfonylmethyl)benzoic acid (PubChem CID 43173213) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(piperidin-1-ylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(piperidin-1-ylsulfonylmethyl)benzoic acid
PubChem CID43173213
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(piperidin-1-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-6-4-5-11(9-12)10-19(17,18)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)
InChIKeyGPDOASHQDHHIGT-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylsulfonylmethyl)benzoic acid?
The IUPAC name of 3-(piperidin-1-ylsulfonylmethyl)benzoic acid (CID 43173213) is 3-(piperidin-1-ylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 3-(piperidin-1-ylsulfonylmethyl)benzoic acid?
The canonical SMILES for 3-(piperidin-1-ylsulfonylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-(piperidin-1-ylsulfonylmethyl)benzoic acid?
The InChIKey is GPDOASHQDHHIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)12-6-4-5-11(9-12)10-19(17,18)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16).
What are the key properties of 3-(piperidin-1-ylsulfonylmethyl)benzoic acid?
3-(piperidin-1-ylsulfonylmethyl)benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 43173213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).