methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C25H24FN3O6S — CID 94838392

IUPACmethyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24FN3O6S/c1-18-7-13-21(14-8-18)36(32,33)29(23-6-4-3-5-22(23)26)16-24(30)28-27-15-19-9-11-20(12-10-19)35-17-25(31)34-2/h3-15H,16-17H2,1-2H3,(H,28,30)/b27-15-
InChIKeyWETQNHYDWDDLBP-DICXZTSXSA-N
MW513.55 g/mol
LogP3.03
Rot. Bonds10

About methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 94838392) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID94838392
Molecular FormulaC25H24FN3O6S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Namemethyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24FN3O6S/c1-18-7-13-21(14-8-18)36(32,33)29(23-6-4-3-5-22(23)26)16-24(30)28-27-15-19-9-11-20(12-10-19)35-17-25(31)34-2/h3-15H,16-17H2,1-2H3,(H,28,30)/b27-15-
InChIKeyWETQNHYDWDDLBP-DICXZTSXSA-N
XLogP3.03
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 43876806
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838341
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838395
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 94838392) is methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N\NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is WETQNHYDWDDLBP-DICXZTSXSA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-18-7-13-21(14-8-18)36(32,33)29(23-6-4-3-5-22(23)26)16-24(30)28-27-15-19-9-11-20(12-10-19)35-17-25(31)34-2/h3-15H,16-17H2,1-2H3,(H,28,30)/b27-15-.
What are the key properties of methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 513.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 94838392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).