2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C17H18FN3O5S — CID 137122263

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C17H18FN3O5S/c1-26-16-9-12(3-8-15(16)22)10-19-20-17(23)11-21(27(2,24)25)14-6-4-13(18)5-7-14/h3-10,22H,11H2,1-2H3,(H,20,23)/b19-10-
InChIKeyORCJKUDKURTSLJ-GRSHGNNSSA-N
MW395.41 g/mol
LogP1.46
Rot. Bonds7

About 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137122263) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID137122263
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C17H18FN3O5S/c1-26-16-9-12(3-8-15(16)22)10-19-20-17(23)11-21(27(2,24)25)14-6-4-13(18)5-7-14/h3-10,22H,11H2,1-2H3,(H,20,23)/b19-10-
InChIKeyORCJKUDKURTSLJ-GRSHGNNSSA-N
XLogP1.46
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137124974
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-(4-fluoroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 770408
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044724
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136905651
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 135842449
2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838302
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 137122263) is 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)ccc1O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is ORCJKUDKURTSLJ-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-26-16-9-12(3-8-15(16)22)10-19-20-17(23)11-21(27(2,24)25)14-6-4-13(18)5-7-14/h3-10,22H,11H2,1-2H3,(H,20,23)/b19-10-.
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 395.41 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137122263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).