3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid

C15H16N2O4S2 — CID 110628834

IUPAC3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(c3nccs3)CC2)c1
InChIInChI=1S/C15H16N2O4S2/c18-15(19)12-2-1-3-13(10-12)23(20,21)17-7-4-11(5-8-17)14-16-6-9-22-14/h1-3,6,9-11H,4-5,7-8H2,(H,18,19)
InChIKeyCALUCOQVYGISIY-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.41
Rot. Bonds4

About 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid

3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 110628834) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID110628834
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(c3nccs3)CC2)c1
InChIInChI=1S/C15H16N2O4S2/c18-15(19)12-2-1-3-13(10-12)23(20,21)17-7-4-11(5-8-17)14-16-6-9-22-14/h1-3,6,9-11H,4-5,7-8H2,(H,18,19)
InChIKeyCALUCOQVYGISIY-UHFFFAOYSA-N
XLogP2.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole
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2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,3-thiazole
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3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
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CID 18801880
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
3-(4-phenylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 2117884
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215477
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid (CID 110628834) is 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(c3nccs3)CC2)c1.
What is the InChIKey of 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is CALUCOQVYGISIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-15(19)12-2-1-3-13(10-12)23(20,21)17-7-4-11(5-8-17)14-16-6-9-22-14/h1-3,6,9-11H,4-5,7-8H2,(H,18,19).
What are the key properties of 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 352.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 110628834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).