2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine

C21H16ClF2NO2S — CID 23114625

IUPAC2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine
SMILESFc1ccc(F)c(C(Sc2ccc(Cl)cc2)c2ccc(C3OCCO3)cn2)c1
InChIInChI=1S/C21H16ClF2NO2S/c22-14-2-5-16(6-3-14)28-20(17-11-15(23)4-7-18(17)24)19-8-1-13(12-25-19)21-26-9-10-27-21/h1-8,11-12,20-21H,9-10H2
InChIKeyCWEXGCATRJVTHS-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.94
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine

2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine (PubChem CID 23114625) has the molecular formula C21H16ClF2NO2S and a molecular weight of 419.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine
PubChem CID23114625
Molecular FormulaC21H16ClF2NO2S
Molecular Weight419.88 g/mol
Exact Mass419.06
IUPAC Name2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine
SMILESFc1ccc(F)c(C(Sc2ccc(Cl)cc2)c2ccc(C3OCCO3)cn2)c1
InChIInChI=1S/C21H16ClF2NO2S/c22-14-2-5-16(6-3-14)28-20(17-11-15(23)4-7-18(17)24)19-8-1-13(12-25-19)21-26-9-10-27-21/h1-8,11-12,20-21H,9-10H2
InChIKeyCWEXGCATRJVTHS-UHFFFAOYSA-N
XLogP5.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine?
The IUPAC name of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine (CID 23114625) is 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine is Fc1ccc(F)c(C(Sc2ccc(Cl)cc2)c2ccc(C3OCCO3)cn2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine?
The InChIKey is CWEXGCATRJVTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO2S/c22-14-2-5-16(6-3-14)28-20(17-11-15(23)4-7-18(17)24)19-8-1-13(12-25-19)21-26-9-10-27-21/h1-8,11-12,20-21H,9-10H2.
What are the key properties of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine?
2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine has a molecular weight of 419.88 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-5-(1,3-dioxolan-2-yl)pyridine is sourced from PubChem (CID 23114625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).