2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid

C20H21NO5S — CID 6487026

IUPAC2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-14-6-8-15(9-7-14)19(22)16-10-12-21(13-11-16)27(25,26)18-5-3-2-4-17(18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24)
InChIKeyNYPOVTUJJCORRS-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 6487026) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID6487026
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-14-6-8-15(9-7-14)19(22)16-10-12-21(13-11-16)27(25,26)18-5-3-2-4-17(18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24)
InChIKeyNYPOVTUJJCORRS-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

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
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
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
4-(Piperidine-1-sulfonyl)benzoic acid
CID 746555
3-(Piperidine-1-sulfonyl)benzoic acid
CID 767889
2-Methyl-5-(piperidine-1-sulfonyl)benzoic acid
CID 871222
2-(Piperidine-1-sulfonyl)benzoic acid
CID 2110815
4-{[Cyclohexyl(ethyl)amino]sulfonyl}benzoic acid
CID 891394

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (CID 6487026) is 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is NYPOVTUJJCORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-6-8-15(9-7-14)19(22)16-10-12-21(13-11-16)27(25,26)18-5-3-2-4-17(18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24).
What are the key properties of 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
2-[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 2-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 6487026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).