1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine

C24H29F3N2O3S — CID 90820274

About 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine

1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90820274) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

• Compound Name: 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
• PubChem CID: 90820274
• Molecular Formula: C24H29F3N2O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.19
• IUPAC Name: 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
• SMILES: CCCCc1ccc(S(=O)(=O)N2CC=C(NOC(C)c3cccc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C24H29F3N2O3S/c1-3-4-6-19-9-11-23(12-10-19)33(30,31)29-15-13-22(14-16-29)28-32-18(2)20-7-5-8-21(17-20)24(25,26)27/h5,7-13,17-18,28H,3-4,6,14-16H2,1-2H3
• InChIKey: JMHKAKSDCCIXNH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine?

The IUPAC name of 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90820274) is 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine.

What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine?

The canonical SMILES for 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine is CCCCc1ccc(S(=O)(=O)N2CC=C(NOC(C)c3cccc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine?

The InChIKey is JMHKAKSDCCIXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3S/c1-3-4-6-19-9-11-23(12-10-19)33(30,31)29-15-13-22(14-16-29)28-32-18(2)20-7-5-8-21(17-20)24(25,26)27/h5,7-13,17-18,28H,3-4,6,14-16H2,1-2H3.

What are the key properties of 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine?

1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 482.57 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90820274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).