N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C24H24BrN3O5S — CID 137162629

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C24H24BrN3O5S/c1-16-4-8-19(9-5-16)28(34(31,32)20-10-6-17(2)7-11-20)15-23(29)27-26-14-18-12-21(25)24(30)22(13-18)33-3/h4-14,30H,15H2,1-3H3,(H,27,29)/b26-14-
InChIKeyGNSNJRHCUOGWJW-WGARJPEWSA-N
MW546.44 g/mol
LogP4.13
Rot. Bonds8

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 137162629) has the molecular formula C24H24BrN3O5S and a molecular weight of 546.44 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID137162629
Molecular FormulaC24H24BrN3O5S
Molecular Weight546.44 g/mol
Exact Mass545.06
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C24H24BrN3O5S/c1-16-4-8-19(9-5-16)28(34(31,32)20-10-6-17(2)7-11-20)15-23(29)27-26-14-18-12-21(25)24(30)22(13-18)33-3/h4-14,30H,15H2,1-3H3,(H,27,29)/b26-14-
InChIKeyGNSNJRHCUOGWJW-WGARJPEWSA-N
XLogP4.13
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3400381
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 136783054
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 135614244
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179
N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192171
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 4280994
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
CID 165366783
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 135934026
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126190485

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 137162629) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is GNSNJRHCUOGWJW-WGARJPEWSA-N. The full InChI is InChI=1S/C24H24BrN3O5S/c1-16-4-8-19(9-5-16)28(34(31,32)20-10-6-17(2)7-11-20)15-23(29)27-26-14-18-12-21(25)24(30)22(13-18)33-3/h4-14,30H,15H2,1-3H3,(H,27,29)/b26-14-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 546.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 137162629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).