1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine

C14H21NO2S2 — CID 91813604

IUPAC1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
SMILESCSC1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C14H21NO2S2/c1-11-6-7-14(9-12(11)2)19(16,17)15-8-4-5-13(10-15)18-3/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyNTMIYGHLGCXRQG-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.82
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine

1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine (PubChem CID 91813604) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
PubChem CID91813604
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
SMILESCSC1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C14H21NO2S2/c1-11-6-7-14(9-12(11)2)19(16,17)15-8-4-5-13(10-15)18-3/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyNTMIYGHLGCXRQG-UHFFFAOYSA-N
XLogP2.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110602793
4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylpiperazine
CID 110707659
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
2-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258137
1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
CID 28941465
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
CID 2896880
1-(3,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984112

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine (CID 91813604) is 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine is CSC1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine?
The InChIKey is NTMIYGHLGCXRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-11-6-7-14(9-12(11)2)19(16,17)15-8-4-5-13(10-15)18-3/h6-7,9,13H,4-5,8,10H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine?
1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine has a molecular weight of 299.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine is sourced from PubChem (CID 91813604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).