N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

C24H23BrFN3O5S — CID 126192035

IUPACN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H23BrFN3O5S/c1-33-22-13-18(12-19(25)24(22)34-16-17-8-4-3-5-9-17)14-27-28-23(30)15-29(35(2,31)32)21-11-7-6-10-20(21)26/h3-14H,15-16H2,1-2H3,(H,28,30)/b27-14-
InChIKeyQAQXBNKMKKEHEF-VYYCAZPPSA-N
MW564.43 g/mol
LogP4.09
Rot. Bonds10

About N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 126192035) has the molecular formula C24H23BrFN3O5S and a molecular weight of 564.43 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID126192035
Molecular FormulaC24H23BrFN3O5S
Molecular Weight564.43 g/mol
Exact Mass563.05
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H23BrFN3O5S/c1-33-22-13-18(12-19(25)24(22)34-16-17-8-4-3-5-9-17)14-27-28-23(30)15-29(35(2,31)32)21-11-7-6-10-20(21)26/h3-14H,15-16H2,1-2H3,(H,28,30)/b27-14-
InChIKeyQAQXBNKMKKEHEF-VYYCAZPPSA-N
XLogP4.09
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.43
LogP ≤ 54.09
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'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
[4-[[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 3376485
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 6302902
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 124534838
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98095290
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3400381
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19183354
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5163742

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (CID 126192035) is N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is COc1cc(/C=N\NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is QAQXBNKMKKEHEF-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H23BrFN3O5S/c1-33-22-13-18(12-19(25)24(22)34-16-17-8-4-3-5-9-17)14-27-28-23(30)15-29(35(2,31)32)21-11-7-6-10-20(21)26/h3-14H,15-16H2,1-2H3,(H,28,30)/b27-14-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 564.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126192035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).