1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine

C16H27NO2S — CID 142177159

IUPAC1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)CCC2=C[C@H](C)[C@H](C)C=C2)CC1
InChIInChI=1S/C16H27NO2S/c1-13-6-9-17(10-7-13)20(18,19)11-8-16-5-4-14(2)15(3)12-16/h4-5,12-15H,6-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyXHTAJWLSWPFUTR-CABCVRRESA-N
MW297.46 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine

1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine (PubChem CID 142177159) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine
PubChem CID142177159
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)CCC2=C[C@H](C)[C@H](C)C=C2)CC1
InChIInChI=1S/C16H27NO2S/c1-13-6-9-17(10-7-13)20(18,19)11-8-16-5-4-14(2)15(3)12-16/h4-5,12-15H,6-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyXHTAJWLSWPFUTR-CABCVRRESA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine?
The IUPAC name of 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine (CID 142177159) is 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine is CC1CCN(S(=O)(=O)CCC2=C[C@H](C)[C@H](C)C=C2)CC1.
What is the InChIKey of 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine?
The InChIKey is XHTAJWLSWPFUTR-CABCVRRESA-N. The full InChI is InChI=1S/C16H27NO2S/c1-13-6-9-17(10-7-13)20(18,19)11-8-16-5-4-14(2)15(3)12-16/h4-5,12-15H,6-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine?
1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine has a molecular weight of 297.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine is sourced from PubChem (CID 142177159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).