3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline

C14H22N2O3S — CID 106585706

IUPAC3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
SMILESCOCC1CCCN(S(=O)(=O)c2cccc(N)c2C)C1
InChIInChI=1S/C14H22N2O3S/c1-11-13(15)6-3-7-14(11)20(17,18)16-8-4-5-12(9-16)10-19-2/h3,6-7,12H,4-5,8-10,15H2,1-2H3
InChIKeyPZRNVMOAOFEXIX-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.62
Rot. Bonds4

About 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline

3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline (PubChem CID 106585706) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline.

Molecular Properties

Compound Name3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
PubChem CID106585706
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
SMILESCOCC1CCCN(S(=O)(=O)c2cccc(N)c2C)C1
InChIInChI=1S/C14H22N2O3S/c1-11-13(15)6-3-7-14(11)20(17,18)16-8-4-5-12(9-16)10-19-2/h3,6-7,12H,4-5,8-10,15H2,1-2H3
InChIKeyPZRNVMOAOFEXIX-UHFFFAOYSA-N
XLogP1.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-yl]methanamine
CID 106590010
N-ethyl-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpyridin-2-amine
CID 106588741
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid
CID 106586193
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
2-[1-(2-aminophenyl)sulfonylpiperidin-3-yl]ethanol
CID 104859249
2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
[4-chloro-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanamine
CID 106590007
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline?
The IUPAC name of 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline (CID 106585706) is 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline.
What is the SMILES notation for 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline?
The canonical SMILES for 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline is COCC1CCCN(S(=O)(=O)c2cccc(N)c2C)C1.
What is the InChIKey of 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline?
The InChIKey is PZRNVMOAOFEXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-13(15)6-3-7-14(11)20(17,18)16-8-4-5-12(9-16)10-19-2/h3,6-7,12H,4-5,8-10,15H2,1-2H3.
What are the key properties of 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline?
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline has a molecular weight of 298.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline is sourced from PubChem (CID 106585706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).