N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide

C23H22BrN3O4S — CID 126135339

IUPACN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-16-4-11-21(12-5-16)32(29,30)27(2)20-9-6-17(7-10-20)23(28)26-25-15-18-14-19(24)8-13-22(18)31-3/h4-15H,1-3H3,(H,26,28)/b25-15-
InChIKeyJTITULMXSVNPIR-MYYYXRDXSA-N
MW516.42 g/mol
LogP4.36
Rot. Bonds7

About N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 126135339) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
PubChem CID126135339
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-16-4-11-21(12-5-16)32(29,30)27(2)20-9-6-17(7-10-20)23(28)26-25-15-18-14-19(24)8-13-22(18)31-3/h4-15H,1-3H3,(H,26,28)/b25-15-
InChIKeyJTITULMXSVNPIR-MYYYXRDXSA-N
XLogP4.36
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.36
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

1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5066879
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 2391197
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 6900515
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126124875
N-(2-methoxyphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 1312611
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 126135339) is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide is COc1ccc(Br)cc1/C=N\NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is JTITULMXSVNPIR-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-16-4-11-21(12-5-16)32(29,30)27(2)20-9-6-17(7-10-20)23(28)26-25-15-18-14-19(24)8-13-22(18)31-3/h4-15H,1-3H3,(H,26,28)/b25-15-.
What are the key properties of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 516.42 g/mol, XLogP of 4.36, 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]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 126135339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).