1-(benzenesulfonyl)-2,5,5-trimethylpiperidine

C14H21NO2S — CID 24799740

IUPAC1-(benzenesulfonyl)-2,5,5-trimethylpiperidine
SMILESCC1CCC(C)(C)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-12-9-10-14(2,3)11-15(12)18(16,17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyMKGMVKCBHWVSSS-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.89
Rot. Bonds2

About 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine

1-(benzenesulfonyl)-2,5,5-trimethylpiperidine (PubChem CID 24799740) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,5,5-trimethylpiperidine
PubChem CID24799740
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-(benzenesulfonyl)-2,5,5-trimethylpiperidine
SMILESCC1CCC(C)(C)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-12-9-10-14(2,3)11-15(12)18(16,17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyMKGMVKCBHWVSSS-UHFFFAOYSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686
6-(benzenesulfonyl)-7-methyl-6-azaspiro[3.4]octane
CID 168897842
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
(4R)-1,3-bis(benzenesulfonyl)-4-methylimidazolidine
CID 124927772
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine?
The IUPAC name of 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine (CID 24799740) is 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine?
The canonical SMILES for 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine is CC1CCC(C)(C)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine?
The InChIKey is MKGMVKCBHWVSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-12-9-10-14(2,3)11-15(12)18(16,17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine?
1-(benzenesulfonyl)-2,5,5-trimethylpiperidine has a molecular weight of 267.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,5,5-trimethylpiperidine is sourced from PubChem (CID 24799740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).