3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline

C14H22N2O3S — CID 106585690

IUPAC3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
SMILESCOCC1CCCN(S(=O)(=O)Cc2cccc(N)c2)C1
InChIInChI=1S/C14H22N2O3S/c1-19-10-13-5-3-7-16(9-13)20(17,18)11-12-4-2-6-14(15)8-12/h2,4,6,8,13H,3,5,7,9-11,15H2,1H3
InChIKeyYLKBPNDXQCITBT-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.46
Rot. Bonds5

About 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline

3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline (PubChem CID 106585690) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
PubChem CID106585690
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
SMILESCOCC1CCCN(S(=O)(=O)Cc2cccc(N)c2)C1
InChIInChI=1S/C14H22N2O3S/c1-19-10-13-5-3-7-16(9-13)20(17,18)11-12-4-2-6-14(15)8-12/h2,4,6,8,13H,3,5,7,9-11,15H2,1H3
InChIKeyYLKBPNDXQCITBT-UHFFFAOYSA-N
XLogP1.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
CID 107211950
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline
CID 64570802
5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine
CID 138988558
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 106585755

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline?
The IUPAC name of 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline (CID 106585690) is 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline.
What is the SMILES notation for 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline?
The canonical SMILES for 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline is COCC1CCCN(S(=O)(=O)Cc2cccc(N)c2)C1.
What is the InChIKey of 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline?
The InChIKey is YLKBPNDXQCITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-19-10-13-5-3-7-16(9-13)20(17,18)11-12-4-2-6-14(15)8-12/h2,4,6,8,13H,3,5,7,9-11,15H2,1H3.
What are the key properties of 3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline?
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline has a molecular weight of 298.41 g/mol, XLogP of 1.46, 5 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]sulfonylmethyl]aniline is sourced from PubChem (CID 106585690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).