3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid

C12H15NO4S2 — CID 54531475

IUPAC3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
SMILESO=C(O)c1cc(S)cc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C12H15NO4S2/c14-12(15)9-6-10(18)8-11(7-9)19(16,17)13-4-2-1-3-5-13/h6-8,18H,1-5H2,(H,14,15)
InChIKeyYWWGBZCKAIVOOO-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.85
Rot. Bonds3

About 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid

3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid (PubChem CID 54531475) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
PubChem CID54531475
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
SMILESO=C(O)c1cc(S)cc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C12H15NO4S2/c14-12(15)9-6-10(18)8-11(7-9)19(16,17)13-4-2-1-3-5-13/h6-8,18H,1-5H2,(H,14,15)
InChIKeyYWWGBZCKAIVOOO-UHFFFAOYSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
CID 56877072
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074
3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 56879277
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
CID 18781712

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid?
The IUPAC name of 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid (CID 54531475) is 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid.
What is the SMILES notation for 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid?
The canonical SMILES for 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid is O=C(O)c1cc(S)cc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid?
The InChIKey is YWWGBZCKAIVOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c14-12(15)9-6-10(18)8-11(7-9)19(16,17)13-4-2-1-3-5-13/h6-8,18H,1-5H2,(H,14,15).
What are the key properties of 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid?
3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid is sourced from PubChem (CID 54531475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).