2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine

C20H16ClF2NO2S — CID 23028709

IUPAC2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine
SMILESCc1ccc(C(C)(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H16ClF2NO2S/c1-13-3-10-19(24-12-13)20(2,17-11-15(22)6-9-18(17)23)27(25,26)16-7-4-14(21)5-8-16/h3-12H,1-2H3
InChIKeyVDUMHLNWXMZUAR-UHFFFAOYSA-N
MW407.87 g/mol
LogP5.06
Rot. Bonds4

About 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine

2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine (PubChem CID 23028709) has the molecular formula C20H16ClF2NO2S and a molecular weight of 407.87 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine
PubChem CID23028709
Molecular FormulaC20H16ClF2NO2S
Molecular Weight407.87 g/mol
Exact Mass407.06
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine
SMILESCc1ccc(C(C)(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H16ClF2NO2S/c1-13-3-10-19(24-12-13)20(2,17-11-15(22)6-9-18(17)23)27(25,26)16-7-4-14(21)5-8-16/h3-12H,1-2H3
InChIKeyVDUMHLNWXMZUAR-UHFFFAOYSA-N
XLogP5.06
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine (CID 23028709) is 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine is Cc1ccc(C(C)(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine?
The InChIKey is VDUMHLNWXMZUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO2S/c1-13-3-10-19(24-12-13)20(2,17-11-15(22)6-9-18(17)23)27(25,26)16-7-4-14(21)5-8-16/h3-12H,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine?
2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine has a molecular weight of 407.87 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine is sourced from PubChem (CID 23028709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).