2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C25H25BrN4O6S — CID 3857558

IUPAC2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)NN=Cc2cc(Br)ccc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C25H25BrN4O6S/c1-17(31)28-20-5-11-23(12-6-20)37(33,34)30(21-7-9-22(35-2)10-8-21)16-25(32)29-27-15-18-14-19(26)4-13-24(18)36-3/h4-15H,16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyJWXFTFLHIPXFIS-UHFFFAOYSA-N
MW589.47 g/mol
LogP3.77
Rot. Bonds10

About 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 3857558) has the molecular formula C25H25BrN4O6S and a molecular weight of 589.47 g/mol. Its IUPAC name is 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
PubChem CID3857558
Molecular FormulaC25H25BrN4O6S
Molecular Weight589.47 g/mol
Exact Mass588.07
IUPAC Name2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)NN=Cc2cc(Br)ccc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C25H25BrN4O6S/c1-17(31)28-20-5-11-23(12-6-20)37(33,34)30(21-7-9-22(35-2)10-8-21)16-25(32)29-27-15-18-14-19(26)4-13-24(18)36-3/h4-15H,16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyJWXFTFLHIPXFIS-UHFFFAOYSA-N
XLogP3.77
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6896418
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 126035497
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044724
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879637
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 27876509
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 6871646
N-[(2,4-dichlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 3936018
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091439
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-(3,4-dimethylphenyl)acetamide
CID 1204001
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665
[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 4233544

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 3857558) is 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(N(CC(=O)NN=Cc2cc(Br)ccc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is JWXFTFLHIPXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O6S/c1-17(31)28-20-5-11-23(12-6-20)37(33,34)30(21-7-9-22(35-2)10-8-21)16-25(32)29-27-15-18-14-19(26)4-13-24(18)36-3/h4-15H,16H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 589.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3857558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).