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

C15H22N2O2S — CID 114694713

IUPAC2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCCCS(=O)(=O)c1ccccc1NCC1=CCNCC1
InChIInChI=1S/C15H22N2O2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-12-13-7-9-16-10-8-13/h3-7,16-17H,2,8-12H2,1H3
InChIKeyYEOYXWZQOWTKDN-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.20
Rot. Bonds6

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

2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (PubChem CID 114694713) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
PubChem CID114694713
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCCCS(=O)(=O)c1ccccc1NCC1=CCNCC1
InChIInChI=1S/C15H22N2O2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-12-13-7-9-16-10-8-13/h3-7,16-17H,2,8-12H2,1H3
InChIKeyYEOYXWZQOWTKDN-UHFFFAOYSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.20
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 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The IUPAC name of 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (CID 114694713) is 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is CCCS(=O)(=O)c1ccccc1NCC1=CCNCC1.
What is the InChIKey of 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The InChIKey is YEOYXWZQOWTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-12-13-7-9-16-10-8-13/h3-7,16-17H,2,8-12H2,1H3.
What are the key properties of 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline has a molecular weight of 294.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is sourced from PubChem (CID 114694713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).