N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide

C17H17BrFN3O4S — CID 126121836

IUPACN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17BrFN3O4S/c1-26-16-7-6-13(18)8-12(16)10-20-21-17(23)11-22(27(2,24)25)15-5-3-4-14(19)9-15/h3-10H,11H2,1-2H3,(H,21,23)/b20-10-
InChIKeyJKHUYDJCWSOLTJ-JMIUGGIZSA-N
MW458.31 g/mol
LogP2.51
Rot. Bonds7

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

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 126121836) has the molecular formula C17H17BrFN3O4S and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID126121836
Molecular FormulaC17H17BrFN3O4S
Molecular Weight458.31 g/mol
Exact Mass457.01
IUPAC NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17BrFN3O4S/c1-26-16-7-6-13(18)8-12(16)10-20-21-17(23)11-22(27(2,24)25)15-5-3-4-14(19)9-15/h3-10H,11H2,1-2H3,(H,21,23)/b20-10-
InChIKeyJKHUYDJCWSOLTJ-JMIUGGIZSA-N
XLogP2.51
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879637
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 126035497
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
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
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091439
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137107833
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 28589191

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide (CID 126121836) is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide is COc1ccc(Br)cc1/C=N\NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is JKHUYDJCWSOLTJ-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H17BrFN3O4S/c1-26-16-7-6-13(18)8-12(16)10-20-21-17(23)11-22(27(2,24)25)15-5-3-4-14(19)9-15/h3-10H,11H2,1-2H3,(H,21,23)/b20-10-.
What are the key properties of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 458.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126121836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).