1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid

C17H25NO4S — CID 4961988

IUPAC1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO4S/c1-12-5-6-14(17(2,3)4)11-15(12)23(21,22)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
InChIKeyAINXMKQETPKJTH-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.78
Rot. Bonds3

About 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 4961988) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID4961988
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO4S/c1-12-5-6-14(17(2,3)4)11-15(12)23(21,22)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
InChIKeyAINXMKQETPKJTH-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
2-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 2495559
(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 2473314
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
CID 123521313
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351
1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine
CID 86959903

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 4961988) is 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is AINXMKQETPKJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-5-6-14(17(2,3)4)11-15(12)23(21,22)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20).
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 2.78, 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-4-carboxylic acid is sourced from PubChem (CID 4961988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).