1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine

C16H25NO3S — CID 110602793

IUPAC1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
SMILESCCOCC1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C16H25NO3S/c1-4-20-12-15-6-5-9-17(11-15)21(18,19)16-8-7-13(2)14(3)10-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3
InChIKeyPPZUSJTXLNOKCW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.74
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine

1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine (PubChem CID 110602793) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
PubChem CID110602793
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
SMILESCCOCC1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C16H25NO3S/c1-4-20-12-15-6-5-9-17(11-15)21(18,19)16-8-7-13(2)14(3)10-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3
InChIKeyPPZUSJTXLNOKCW-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
6-[3-(ethoxymethyl)piperidin-1-yl]sulfonyl-1-methyl-3,4-dihydroquinolin-2-one
CID 110610346
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
1-(4-methoxy-3-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410419
1-(4-cyclopentyloxy-2-methylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110617222
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777
1-(2-chlorophenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110418188
1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
CID 91813604
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
3-(ethoxymethyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
CID 110602803
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine (CID 110602793) is 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine is CCOCC1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine?
The InChIKey is PPZUSJTXLNOKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-20-12-15-6-5-9-17(11-15)21(18,19)16-8-7-13(2)14(3)10-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine?
1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine has a molecular weight of 311.45 g/mol, XLogP of 2.74, 5 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-(ethoxymethyl)piperidine is sourced from PubChem (CID 110602793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).