1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid

C17H25NO4S — CID 3943095

IUPAC1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C17H25NO4S/c1-12-8-9-13(17(2,3)4)11-15(12)23(21,22)18-10-6-5-7-14(18)16(19)20/h8-9,11,14H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyOPIWVVLHJDYWEA-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid

1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 3943095) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID3943095
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C17H25NO4S/c1-12-8-9-13(17(2,3)4)11-15(12)23(21,22)18-10-6-5-7-14(18)16(19)20/h8-9,11,14H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyOPIWVVLHJDYWEA-UHFFFAOYSA-N
XLogP2.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 2473314
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 120660352

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 3943095) is 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is OPIWVVLHJDYWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-8-9-13(17(2,3)4)11-15(12)23(21,22)18-10-6-5-7-14(18)16(19)20/h8-9,11,14H,5-7,10H2,1-4H3,(H,19,20).
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 3943095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).