4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid

C20H21NO5S — CID 72934601

IUPAC4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C20H21NO5S/c1-27(25,26)18-10-8-15(9-11-18)19(22)21-12-2-3-17(13-21)14-4-6-16(7-5-14)20(23)24/h4-11,17H,2-3,12-13H2,1H3,(H,23,24)
InChIKeyWEAKDCRWKAHODA-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.81
Rot. Bonds4

About 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid

4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid (PubChem CID 72934601) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
PubChem CID72934601
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C20H21NO5S/c1-27(25,26)18-10-8-15(9-11-18)19(22)21-12-2-3-17(13-21)14-4-6-16(7-5-14)20(23)24/h4-11,17H,2-3,12-13H2,1H3,(H,23,24)
InChIKeyWEAKDCRWKAHODA-UHFFFAOYSA-N
XLogP2.81
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 97069118
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234
4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
(4-methylsulfonylphenyl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158589
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
(4-cyclohexylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119487583
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid (CID 72934601) is 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid is CS(=O)(=O)c1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cc1.
What is the InChIKey of 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid?
The InChIKey is WEAKDCRWKAHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-27(25,26)18-10-8-15(9-11-18)19(22)21-12-2-3-17(13-21)14-4-6-16(7-5-14)20(23)24/h4-11,17H,2-3,12-13H2,1H3,(H,23,24).
What are the key properties of 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid?
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72934601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).