N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

C23H21N3O6S — CID 43879128

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H21N3O6S/c1-33(28,29)26(18-8-10-20(11-9-18)32-19-5-3-2-4-6-19)15-23(27)25-24-14-17-7-12-21-22(13-17)31-16-30-21/h2-14H,15-16H2,1H3,(H,25,27)/b24-14+
InChIKeyVCSDVKAQKGUQFA-ZVHZXABRSA-N
MW467.50 g/mol
LogP3.12
Rot. Bonds8

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (PubChem CID 43879128) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
PubChem CID43879128
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H21N3O6S/c1-33(28,29)26(18-8-10-20(11-9-18)32-19-5-3-2-4-6-19)15-23(27)25-24-14-17-7-12-21-22(13-17)31-16-30-21/h2-14H,15-16H2,1H3,(H,25,27)/b24-14+
InChIKeyVCSDVKAQKGUQFA-ZVHZXABRSA-N
XLogP3.12
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(4-methylphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 28588611
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43879146
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 6896579
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588923
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92661088
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 94846831
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 135951682
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060064
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3108667

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (CID 43879128) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is CS(=O)(=O)N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The InChIKey is VCSDVKAQKGUQFA-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-33(28,29)26(18-8-10-20(11-9-18)32-19-5-3-2-4-6-19)15-23(27)25-24-14-17-7-12-21-22(13-17)31-16-30-21/h2-14H,15-16H2,1H3,(H,25,27)/b24-14+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 467.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 43879128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).