3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine

C19H20ClF2NO4S2 — CID 118434252

IUPAC3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine
SMILESCSc1cnc(C2CC(C)(S(=O)(=O)c3cccc(OC(F)F)c3)CCO2)c(Cl)c1
InChIInChI=1S/C19H20ClF2NO4S2/c1-19(29(24,25)14-5-3-4-12(8-14)27-18(21)22)6-7-26-16(10-19)17-15(20)9-13(28-2)11-23-17/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyZFPHYSJGPMHFMY-UHFFFAOYSA-N
MW463.96 g/mol
LogP5.14
Rot. Bonds6

About 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine

3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine (PubChem CID 118434252) has the molecular formula C19H20ClF2NO4S2 and a molecular weight of 463.96 g/mol. Its IUPAC name is 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine.

Molecular Properties

Compound Name3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine
PubChem CID118434252
Molecular FormulaC19H20ClF2NO4S2
Molecular Weight463.96 g/mol
Exact Mass463.05
IUPAC Name3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine
SMILESCSc1cnc(C2CC(C)(S(=O)(=O)c3cccc(OC(F)F)c3)CCO2)c(Cl)c1
InChIInChI=1S/C19H20ClF2NO4S2/c1-19(29(24,25)14-5-3-4-12(8-14)27-18(21)22)6-7-26-16(10-19)17-15(20)9-13(28-2)11-23-17/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyZFPHYSJGPMHFMY-UHFFFAOYSA-N
XLogP5.14
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine?
The IUPAC name of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine (CID 118434252) is 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine.
What is the SMILES notation for 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine?
The canonical SMILES for 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine is CSc1cnc(C2CC(C)(S(=O)(=O)c3cccc(OC(F)F)c3)CCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine?
The InChIKey is ZFPHYSJGPMHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO4S2/c1-19(29(24,25)14-5-3-4-12(8-14)27-18(21)22)6-7-26-16(10-19)17-15(20)9-13(28-2)11-23-17/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine?
3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine has a molecular weight of 463.96 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfanylpyridine is sourced from PubChem (CID 118434252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).