2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide

C23H22BrN3O4S — CID 6367634

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-17(18-8-14-21(31-2)15-9-18)25-26-23(28)16-27(20-12-10-19(24)11-13-20)32(29,30)22-6-4-3-5-7-22/h3-15H,16H2,1-2H3,(H,26,28)/b25-17-
InChIKeyRQINRAXLRMTHGV-UQQQWYQISA-N
MW516.42 g/mol
LogP4.19
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 6367634) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
PubChem CID6367634
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-17(18-8-14-21(31-2)15-9-18)25-26-23(28)16-27(20-12-10-19(24)11-13-20)32(29,30)22-6-4-3-5-7-22/h3-15H,16H2,1-2H3,(H,26,28)/b25-17-
InChIKeyRQINRAXLRMTHGV-UQQQWYQISA-N
XLogP4.19
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.19
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

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 5340275
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 21212195
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 92684827
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879267
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 4250371
N-[1-(3-iodophenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 3590974
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 126122657
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
CID 124542764
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881547
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 94837936
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126124265
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033421

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide (CID 6367634) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide is COc1ccc(/C(C)=N\NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is RQINRAXLRMTHGV-UQQQWYQISA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-17(18-8-14-21(31-2)15-9-18)25-26-23(28)16-27(20-12-10-19(24)11-13-20)32(29,30)22-6-4-3-5-7-22/h3-15H,16H2,1-2H3,(H,26,28)/b25-17-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 516.42 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6367634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).