5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid

C15H21NO4S — CID 43079490

IUPAC5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-10-6-11(2)9-16(8-10)21(19,20)13-5-4-12(3)14(7-13)15(17)18/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyXBRVKVQUVJXLII-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.36
Rot. Bonds3

About 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid (PubChem CID 43079490) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
PubChem CID43079490
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-10-6-11(2)9-16(8-10)21(19,20)13-5-4-12(3)14(7-13)15(17)18/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyXBRVKVQUVJXLII-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzamide
CID 46406612
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
N-(3,4-dimethylphenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 7032363
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 146133647
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid (CID 43079490) is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C(=O)O.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
The InChIKey is XBRVKVQUVJXLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-6-11(2)9-16(8-10)21(19,20)13-5-4-12(3)14(7-13)15(17)18/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid?
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 43079490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).