2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline

C14H22N2O3S — CID 63971698

IUPAC2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline
SMILESCOCC1CCN(S(=O)(=O)c2c(C)cccc2N)CC1
InChIInChI=1S/C14H22N2O3S/c1-11-4-3-5-13(15)14(11)20(17,18)16-8-6-12(7-9-16)10-19-2/h3-5,12H,6-10,15H2,1-2H3
InChIKeyGYNYWXUNZMNYSG-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.62
Rot. Bonds4

About 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline

2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline (PubChem CID 63971698) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline.

Molecular Properties

Compound Name2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline
PubChem CID63971698
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline
SMILESCOCC1CCN(S(=O)(=O)c2c(C)cccc2N)CC1
InChIInChI=1S/C14H22N2O3S/c1-11-4-3-5-13(15)14(11)20(17,18)16-8-6-12(7-9-16)10-19-2/h3-5,12H,6-10,15H2,1-2H3
InChIKeyGYNYWXUNZMNYSG-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline?
The IUPAC name of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline (CID 63971698) is 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline.
What is the SMILES notation for 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline?
The canonical SMILES for 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline is COCC1CCN(S(=O)(=O)c2c(C)cccc2N)CC1.
What is the InChIKey of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline?
The InChIKey is GYNYWXUNZMNYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-4-3-5-13(15)14(11)20(17,18)16-8-6-12(7-9-16)10-19-2/h3-5,12H,6-10,15H2,1-2H3.
What are the key properties of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline?
2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-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 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline is sourced from PubChem (CID 63971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).