5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine

C21H24F5NO4S2 — CID 138711933

IUPAC5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine
SMILESCSc1cc(OC(F)F)cnc1C(C)OCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F5NO4S2/c1-13(18-17(32-4)11-15(12-27-18)31-19(22)23)30-9-8-20(2,3)33(28,29)16-7-5-6-14(10-16)21(24,25)26/h5-7,10-13,19H,8-9H2,1-4H3
InChIKeyDNYJGEJCGQOMFM-UHFFFAOYSA-N
MW513.55 g/mol
LogP6.14
Rot. Bonds10

About 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine

5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine (PubChem CID 138711933) has the molecular formula C21H24F5NO4S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine.

Molecular Properties

Compound Name5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine
PubChem CID138711933
Molecular FormulaC21H24F5NO4S2
Molecular Weight513.55 g/mol
Exact Mass513.11
IUPAC Name5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine
SMILESCSc1cc(OC(F)F)cnc1C(C)OCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F5NO4S2/c1-13(18-17(32-4)11-15(12-27-18)31-19(22)23)30-9-8-20(2,3)33(28,29)16-7-5-6-14(10-16)21(24,25)26/h5-7,10-13,19H,8-9H2,1-4H3
InChIKeyDNYJGEJCGQOMFM-UHFFFAOYSA-N
XLogP6.14
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine?
The IUPAC name of 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine (CID 138711933) is 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine.
What is the SMILES notation for 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine?
The canonical SMILES for 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine is CSc1cc(OC(F)F)cnc1C(C)OCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine?
The InChIKey is DNYJGEJCGQOMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5NO4S2/c1-13(18-17(32-4)11-15(12-27-18)31-19(22)23)30-9-8-20(2,3)33(28,29)16-7-5-6-14(10-16)21(24,25)26/h5-7,10-13,19H,8-9H2,1-4H3.
What are the key properties of 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine?
5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine has a molecular weight of 513.55 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-3-methylsulfanyl-2-[1-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]pyridine is sourced from PubChem (CID 138711933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).