2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine

C21H23F3N2O3S — CID 23393370

IUPAC2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc(OCCCCN2CC=CCC2)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H23F3N2O3S/c22-21(23,24)17-6-11-20(25-16-17)30(27,28)19-9-7-18(8-10-19)29-15-5-4-14-26-12-2-1-3-13-26/h1-2,6-11,16H,3-5,12-15H2
InChIKeyZBXWJSYVNHKMDP-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.35
Rot. Bonds8

About 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine

2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine (PubChem CID 23393370) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine
PubChem CID23393370
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc(OCCCCN2CC=CCC2)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H23F3N2O3S/c22-21(23,24)17-6-11-20(25-16-17)30(27,28)19-9-7-18(8-10-19)29-15-5-4-14-26-12-2-1-3-13-26/h1-2,6-11,16H,3-5,12-15H2
InChIKeyZBXWJSYVNHKMDP-UHFFFAOYSA-N
XLogP4.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine (CID 23393370) is 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine is O=S(=O)(c1ccc(OCCCCN2CC=CCC2)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine?
The InChIKey is ZBXWJSYVNHKMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c22-21(23,24)17-6-11-20(25-16-17)30(27,28)19-9-7-18(8-10-19)29-15-5-4-14-26-12-2-1-3-13-26/h1-2,6-11,16H,3-5,12-15H2.
What are the key properties of 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine?
2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine has a molecular weight of 440.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 23393370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).