2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C24H24IN3O6S — CID 126125104

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C24H24IN3O6S/c1-32-21-14-9-17(23(33-2)24(21)34-3)15-26-27-22(29)16-28(19-12-10-18(25)11-13-19)35(30,31)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,27,29)/b26-15-
InChIKeyQWJGWYKBUNFQJH-YSMPRRRNSA-N
MW609.44 g/mol
LogP3.66
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126125104) has the molecular formula C24H24IN3O6S and a molecular weight of 609.44 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID126125104
Molecular FormulaC24H24IN3O6S
Molecular Weight609.44 g/mol
Exact Mass609.04
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C24H24IN3O6S/c1-32-21-14-9-17(23(33-2)24(21)34-3)15-26-27-22(29)16-28(19-12-10-18(25)11-13-19)35(30,31)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,27,29)/b26-15-
InChIKeyQWJGWYKBUNFQJH-YSMPRRRNSA-N
XLogP3.66
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 27876509
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 126035497
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126125509
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126129272
2-[benzenesulfonyl(methyl)amino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 25162948
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]acetamide
CID 126149335
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137131124

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 126125104) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(OC)c1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is QWJGWYKBUNFQJH-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H24IN3O6S/c1-32-21-14-9-17(23(33-2)24(21)34-3)15-26-27-22(29)16-28(19-12-10-18(25)11-13-19)35(30,31)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,27,29)/b26-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 609.44 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126125104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).