4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline

C14H20N2O2S — CID 114694363

IUPAC4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCC2=CCNCC2)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-19(17,18)14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-7,15-16H,2,8-11H2,1H3
InChIKeyISVBYJIPBWIMQY-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.81
Rot. Bonds5

About 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline

4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (PubChem CID 114694363) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
PubChem CID114694363
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCC2=CCNCC2)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-19(17,18)14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-7,15-16H,2,8-11H2,1H3
InChIKeyISVBYJIPBWIMQY-UHFFFAOYSA-N
XLogP1.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The IUPAC name of 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (CID 114694363) is 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The canonical SMILES for 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is CCS(=O)(=O)c1ccc(NCC2=CCNCC2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The InChIKey is ISVBYJIPBWIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-19(17,18)14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-7,15-16H,2,8-11H2,1H3.
What are the key properties of 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline has a molecular weight of 280.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is sourced from PubChem (CID 114694363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).