5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine

C22H22ClN2O5S- — CID 134495327

IUPAC5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-3-29-21-13-22(26)25(2)14-19(21)18-12-15(10-11-24-31(27)28)4-9-20(18)30-17-7-5-16(23)6-8-17/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,27,28)/p-1
InChIKeyHIEQIXQWYBOAKM-UHFFFAOYSA-M
MW461.95 g/mol
LogP3.82
Rot. Bonds9

About 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine

5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine (PubChem CID 134495327) has the molecular formula C22H22ClN2O5S- and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
PubChem CID134495327
Molecular FormulaC22H22ClN2O5S-
Molecular Weight461.95 g/mol
Exact Mass461.09
IUPAC Name5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-3-29-21-13-22(26)25(2)14-19(21)18-12-15(10-11-24-31(27)28)4-9-20(18)30-17-7-5-16(23)6-8-17/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,27,28)/p-1
InChIKeyHIEQIXQWYBOAKM-UHFFFAOYSA-M
XLogP3.82
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
CID 134495348
5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
CID 134495321
5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine
CID 134495292
5-[5-amino-2-(3,4-difluorophenoxy)phenyl]-4-ethoxy-1-methylpyridin-2-one
CID 90027213
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-3-fluoro-1-methyl-2-oxopyridine
CID 134495337
4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile
CID 118116399
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine
CID 134495297
7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine
CID 168866828
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-4-phenylbutanamide
CID 118116968
4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484709
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-3,3-dimethylbutanamide
CID 90019267

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The IUPAC name of 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine (CID 134495327) is 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The canonical SMILES for 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine is CCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The InChIKey is HIEQIXQWYBOAKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23ClN2O5S/c1-3-29-21-13-22(26)25(2)14-19(21)18-12-15(10-11-24-31(27)28)4-9-20(18)30-17-7-5-16(23)6-8-17/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine has a molecular weight of 461.95 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine is sourced from PubChem (CID 134495327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).