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

C20H21NO5S — CID 6487027

IUPAC3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1cccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C20H21NO5S/c1-14-4-2-5-16(12-14)19(22)15-8-10-21(11-9-15)27(25,26)18-7-3-6-17(13-18)20(23)24/h2-7,12-13,15H,8-11H2,1H3,(H,23,24)
InChIKeyPNUMAKIMJJGULJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.98
Rot. Bonds5

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

3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 6487027) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID6487027
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1cccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C20H21NO5S/c1-14-4-2-5-16(12-14)19(22)15-8-10-21(11-9-15)27(25,26)18-7-3-6-17(13-18)20(23)24/h2-7,12-13,15H,8-11H2,1H3,(H,23,24)
InChIKeyPNUMAKIMJJGULJ-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid (CID 6487027) is 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is Cc1cccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is PNUMAKIMJJGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-4-2-5-16(12-14)19(22)15-8-10-21(11-9-15)27(25,26)18-7-3-6-17(13-18)20(23)24/h2-7,12-13,15H,8-11H2,1H3,(H,23,24).
What are the key properties of 3-[4-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid?
3-[4-(3-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-(3-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 6487027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).