3-(piperazin-1-ylsulfonylmethyl)benzoic acid

C12H16N2O4S — CID 61405271

IUPAC3-(piperazin-1-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C12H16N2O4S/c15-12(16)11-3-1-2-10(8-11)9-19(17,18)14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2,(H,15,16)
InChIKeyJWYNWGLLODAPJV-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.12
Rot. Bonds4

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

3-(piperazin-1-ylsulfonylmethyl)benzoic acid (PubChem CID 61405271) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(piperazin-1-ylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(piperazin-1-ylsulfonylmethyl)benzoic acid
PubChem CID61405271
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-(piperazin-1-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C12H16N2O4S/c15-12(16)11-3-1-2-10(8-11)9-19(17,18)14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2,(H,15,16)
InChIKeyJWYNWGLLODAPJV-UHFFFAOYSA-N
XLogP0.12
TPSA86.71 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 ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylsulfonylmethyl)benzoic acid?
The IUPAC name of 3-(piperazin-1-ylsulfonylmethyl)benzoic acid (CID 61405271) is 3-(piperazin-1-ylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 3-(piperazin-1-ylsulfonylmethyl)benzoic acid?
The canonical SMILES for 3-(piperazin-1-ylsulfonylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 3-(piperazin-1-ylsulfonylmethyl)benzoic acid?
The InChIKey is JWYNWGLLODAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-12(16)11-3-1-2-10(8-11)9-19(17,18)14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2,(H,15,16).
What are the key properties of 3-(piperazin-1-ylsulfonylmethyl)benzoic acid?
3-(piperazin-1-ylsulfonylmethyl)benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 61405271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).