2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C22H19Cl2N3O5S — CID 135951633

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1O
InChIInChI=1S/C22H19Cl2N3O5S/c1-32-20-9-5-6-15(22(20)29)13-25-26-21(28)14-27(16-10-11-18(23)19(24)12-16)33(30,31)17-7-3-2-4-8-17/h2-13,29H,14H2,1H3,(H,26,28)/b25-13-
InChIKeyZJALKYRWPIYMNI-MXAYSNPKSA-N
MW508.38 g/mol
LogP4.05
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135951633) has the molecular formula C22H19Cl2N3O5S and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135951633
Molecular FormulaC22H19Cl2N3O5S
Molecular Weight508.38 g/mol
Exact Mass507.04
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1O
InChIInChI=1S/C22H19Cl2N3O5S/c1-32-20-9-5-6-15(22(20)29)13-25-26-21(28)14-27(16-10-11-18(23)19(24)12-16)33(30,31)17-7-3-2-4-8-17/h2-13,29H,14H2,1H3,(H,26,28)/b25-13-
InChIKeyZJALKYRWPIYMNI-MXAYSNPKSA-N
XLogP4.05
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665
2-[benzenesulfonyl(pyridin-2-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135646681
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 43879026
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126141325
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077902
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137107833
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(propan-2-ylideneamino)acetamide
CID 28588551
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 3618389
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091439

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135951633) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZJALKYRWPIYMNI-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5S/c1-32-20-9-5-6-15(22(20)29)13-25-26-21(28)14-27(16-10-11-18(23)19(24)12-16)33(30,31)17-7-3-2-4-8-17/h2-13,29H,14H2,1H3,(H,26,28)/b25-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 508.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135951633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).