2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide

C25H27BrN4O5S — CID 43876794

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H27BrN4O5S/c1-29(2)22-12-10-18(14-21(22)26)16-27-28-25(31)17-30(36(32,33)20-8-6-5-7-9-20)23-15-19(34-3)11-13-24(23)35-4/h5-16H,17H2,1-4H3,(H,28,31)/b27-16+
InChIKeyXASHTDDOXRRQNM-JVWAILMASA-N
MW575.49 g/mol
LogP3.88
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 43876794) has the molecular formula C25H27BrN4O5S and a molecular weight of 575.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID43876794
Molecular FormulaC25H27BrN4O5S
Molecular Weight575.49 g/mol
Exact Mass574.09
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H27BrN4O5S/c1-29(2)22-12-10-18(14-21(22)26)16-27-28-25(31)17-30(36(32,33)20-8-6-5-7-9-20)23-15-19(34-3)11-13-24(23)35-4/h5-16H,17H2,1-4H3,(H,28,31)/b27-16+
InChIKeyXASHTDDOXRRQNM-JVWAILMASA-N
XLogP3.88
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 53.88
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'}

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Related Compounds

[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126131225
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
[4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126145030
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 126127497
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126117774
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-(N-methylanilino)phenyl]methylideneamino]acetamide
CID 4663625
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 126146573
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 43876794) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is XASHTDDOXRRQNM-JVWAILMASA-N. The full InChI is InChI=1S/C25H27BrN4O5S/c1-29(2)22-12-10-18(14-21(22)26)16-27-28-25(31)17-30(36(32,33)20-8-6-5-7-9-20)23-15-19(34-3)11-13-24(23)35-4/h5-16H,17H2,1-4H3,(H,28,31)/b27-16+.
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 575.49 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 43876794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).