3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid

C15H21NO4S — CID 43105856

IUPAC3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1C(C)CCCC1C
InChIInChI=1S/C15H21NO4S/c1-10-7-8-13(15(17)18)9-14(10)21(19,20)16-11(2)5-4-6-12(16)3/h7-9,11-12H,4-6H2,1-3H3,(H,17,18)
InChIKeyVWSHUSDFORGFQJ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.64
Rot. Bonds3

About 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid

3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid (PubChem CID 43105856) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
PubChem CID43105856
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1C(C)CCCC1C
InChIInChI=1S/C15H21NO4S/c1-10-7-8-13(15(17)18)9-14(10)21(19,20)16-11(2)5-4-6-12(16)3/h7-9,11-12H,4-6H2,1-3H3,(H,17,18)
InChIKeyVWSHUSDFORGFQJ-UHFFFAOYSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid (CID 43105856) is 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1C(C)CCCC1C.
What is the InChIKey of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid?
The InChIKey is VWSHUSDFORGFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-7-8-13(15(17)18)9-14(10)21(19,20)16-11(2)5-4-6-12(16)3/h7-9,11-12H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid?
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 43105856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).