4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid

C20H21NO5S — CID 6487030

IUPAC4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-14-2-4-15(5-3-14)19(22)16-10-12-21(13-11-16)27(25,26)18-8-6-17(7-9-18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24)
InChIKeyKJJHSOWEQYOOTP-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.98
Rot. Bonds5

About 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid

4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 6487030) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID6487030
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-14-2-4-15(5-3-14)19(22)16-10-12-21(13-11-16)27(25,26)18-8-6-17(7-9-18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24)
InChIKeyKJJHSOWEQYOOTP-UHFFFAOYSA-N
XLogP2.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid
CID 98738
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
4-(Cyclohexyl(methyl)sulfamoyl)benzoic acid
CID 646719
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (CID 6487030) is 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is KJJHSOWEQYOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-2-4-15(5-3-14)19(22)16-10-12-21(13-11-16)27(25,26)18-8-6-17(7-9-18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24).
What are the key properties of 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 6487030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).