1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine

C18H29NO2S — CID 90164887

IUPAC1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NO2S/c1-14-9-10-16(15(13-14)17(2,3)4)22(20,21)19-12-8-7-11-18(19,5)6/h9-10,13H,7-8,11-12H2,1-6H3
InChIKeyAHWLEKVENWNUCQ-UHFFFAOYSA-N
MW323.50 g/mol
LogP4.25
Rot. Bonds2

About 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine

1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine (PubChem CID 90164887) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine
PubChem CID90164887
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NO2S/c1-14-9-10-16(15(13-14)17(2,3)4)22(20,21)19-12-8-7-11-18(19,5)6/h9-10,13H,7-8,11-12H2,1-6H3
InChIKeyAHWLEKVENWNUCQ-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine?
The IUPAC name of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine (CID 90164887) is 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine is Cc1ccc(S(=O)(=O)N2CCCCC2(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine?
The InChIKey is AHWLEKVENWNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-14-9-10-16(15(13-14)17(2,3)4)22(20,21)19-12-8-7-11-18(19,5)6/h9-10,13H,7-8,11-12H2,1-6H3.
What are the key properties of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine?
1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine has a molecular weight of 323.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenyl)sulfonyl-2,2-dimethylpiperidine is sourced from PubChem (CID 90164887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).