2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine

C15H23NO4S — CID 117498779

IUPAC2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1CC1CCCCN1
InChIInChI=1S/C15H23NO4S/c1-19-13-7-8-14(20-2)15(21(3,17)18)12(13)10-11-6-4-5-9-16-11/h7-8,11,16H,4-6,9-10H2,1-3H3
InChIKeyZPYNBNPTMXRZPX-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.79
Rot. Bonds5

About 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine

2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117498779) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine
PubChem CID117498779
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1CC1CCCCN1
InChIInChI=1S/C15H23NO4S/c1-19-13-7-8-14(20-2)15(21(3,17)18)12(13)10-11-6-4-5-9-16-11/h7-8,11,16H,4-6,9-10H2,1-3H3
InChIKeyZPYNBNPTMXRZPX-UHFFFAOYSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117455721
2-[(2,3,6-trimethoxyphenyl)methyl]piperidine
CID 117417665
2-[(2,6-dimethoxy-3-methylphenyl)methyl]piperidine
CID 117377139
2-[(6-ethyl-2,3-dimethoxyphenyl)methyl]piperidine
CID 117413480
2-[(2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117455719
3-methoxy-2-(pyrrolidin-2-ylmethyl)phenol
CID 117296060
2-[(2-methoxy-6-methylphenyl)methyl]pyrrolidine
CID 84778649
2-[[3,5-dimethoxy-4-(methoxymethyl)phenyl]methyl]piperidine
CID 117448273
2-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]piperidine
CID 117451909
2-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812952
3-methoxy-2-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316525
2-[(3-chloro-4-methoxyphenyl)methyl]piperidine
CID 82084437

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine (CID 117498779) is 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine is COc1ccc(OC)c(S(C)(=O)=O)c1CC1CCCCN1.
What is the InChIKey of 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is ZPYNBNPTMXRZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-19-13-7-8-14(20-2)15(21(3,17)18)12(13)10-11-6-4-5-9-16-11/h7-8,11,16H,4-6,9-10H2,1-3H3.
What are the key properties of 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine?
2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 313.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117498779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).