[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C23H20FN3O5S — CID 126135462

IUPAC[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1cccc(F)c1
InChIInChI=1S/C23H20FN3O5S/c1-33(30,31)27(20-9-5-8-19(24)14-20)16-22(28)26-25-15-17-10-12-21(13-11-17)32-23(29)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,26,28)/b25-15-
InChIKeyIXBQUUMEGVCERJ-MYYYXRDXSA-N
MW469.49 g/mol
LogP2.96
Rot. Bonds8

About [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126135462) has the molecular formula C23H20FN3O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126135462
Molecular FormulaC23H20FN3O5S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1cccc(F)c1
InChIInChI=1S/C23H20FN3O5S/c1-33(30,31)27(20-9-5-8-19(24)14-20)16-22(28)26-25-15-17-10-12-21(13-11-17)32-23(29)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,26,28)/b25-15-
InChIKeyIXBQUUMEGVCERJ-MYYYXRDXSA-N
XLogP2.96
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126129170
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879731

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126135462) is [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1cccc(F)c1.
What is the InChIKey of [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is IXBQUUMEGVCERJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H20FN3O5S/c1-33(30,31)27(20-9-5-8-19(24)14-20)16-22(28)26-25-15-17-10-12-21(13-11-17)32-23(29)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,26,28)/b25-15-.
What are the key properties of [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 469.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126135462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).