5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine

C22H20ClF2N2O5S- — CID 134495348

IUPAC5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H21ClF2N2O5S/c1-3-31-20-11-21(28)27(2)12-16(20)15-8-13(6-7-26-33(29)30)4-5-19(15)32-22-17(24)9-14(23)10-18(22)25/h4-5,8-12,26H,3,6-7H2,1-2H3,(H,29,30)/p-1
InChIKeyFSAYIYICQUBCHS-UHFFFAOYSA-M
MW497.93 g/mol
LogP4.10
Rot. Bonds9

About 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine

5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine (PubChem CID 134495348) has the molecular formula C22H20ClF2N2O5S- and a molecular weight of 497.93 g/mol. Its IUPAC name is 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
PubChem CID134495348
Molecular FormulaC22H20ClF2N2O5S-
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H21ClF2N2O5S/c1-3-31-20-11-21(28)27(2)12-16(20)15-8-13(6-7-26-33(29)30)4-5-19(15)32-22-17(24)9-14(23)10-18(22)25/h4-5,8-12,26H,3,6-7H2,1-2H3,(H,29,30)/p-1
InChIKeyFSAYIYICQUBCHS-UHFFFAOYSA-M
XLogP4.10
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The IUPAC name of 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine (CID 134495348) is 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine.
What is the SMILES notation for 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The canonical SMILES for 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine is CCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The InChIKey is FSAYIYICQUBCHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21ClF2N2O5S/c1-3-31-20-11-21(28)27(2)12-16(20)15-8-13(6-7-26-33(29)30)4-5-19(15)32-22-17(24)9-14(23)10-18(22)25/h4-5,8-12,26H,3,6-7H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine has a molecular weight of 497.93 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine is sourced from PubChem (CID 134495348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).