3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid

C20H21NO5S — CID 6487028

IUPAC3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-14-5-7-15(8-6-14)19(22)16-9-11-21(12-10-16)27(25,26)18-4-2-3-17(13-18)20(23)24/h2-8,13,16H,9-12H2,1H3,(H,23,24)
InChIKeyDJAPILOZLKGBNT-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.98
Rot. Bonds5

About 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid

3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 6487028) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID6487028
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-14-5-7-15(8-6-14)19(22)16-9-11-21(12-10-16)27(25,26)18-4-2-3-17(13-18)20(23)24/h2-8,13,16H,9-12H2,1H3,(H,23,24)
InChIKeyDJAPILOZLKGBNT-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

[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 110394188
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (CID 6487028) is 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is DJAPILOZLKGBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-5-7-15(8-6-14)19(22)16-9-11-21(12-10-16)27(25,26)18-4-2-3-17(13-18)20(23)24/h2-8,13,16H,9-12H2,1H3,(H,23,24).
What are the key properties of 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
3-[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 3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 6487028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).