(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate

C17H24NO4S- — CID 2473314

IUPAC(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C(=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)/p-1/t14-/m0/s1
InChIKeyOPIWVVLHJDYWEA-AWEZNQCLSA-M
MW338.45 g/mol
LogP1.59
Rot. Bonds3

About (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate

(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 2473314) has the molecular formula C17H24NO4S- and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID2473314
Molecular FormulaC17H24NO4S-
Molecular Weight338.45 g/mol
Exact Mass338.14
IUPAC Name(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C(=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)/p-1/t14-/m0/s1
InChIKeyOPIWVVLHJDYWEA-AWEZNQCLSA-M
XLogP1.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
1-(5-bromo-2-methylphenyl)sulfonyl-2-methylpiperidine
CID 2873404
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 2384446
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 2473314) is (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is OPIWVVLHJDYWEA-AWEZNQCLSA-M. 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)/p-1/t14-/m0/s1.
What are the key properties of (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 2473314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).