4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide

C24H23Cl2N3O5S — CID 98094037

IUPAC4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C24H23Cl2N3O5S/c1-33-21-12-9-17(13-22(21)34-2)14-27-28-24(30)18-10-7-16(8-11-18)15-29(35(3,31)32)20-6-4-5-19(25)23(20)26/h4-14H,15H2,1-3H3,(H,28,30)/b27-14-
InChIKeyPVEJWHMUULGWFF-VYYCAZPPSA-N
MW536.44 g/mol
LogP4.74
Rot. Bonds9

About 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide (PubChem CID 98094037) has the molecular formula C24H23Cl2N3O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
PubChem CID98094037
Molecular FormulaC24H23Cl2N3O5S
Molecular Weight536.44 g/mol
Exact Mass535.07
IUPAC Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C24H23Cl2N3O5S/c1-33-21-12-9-17(13-22(21)34-2)14-27-28-24(30)18-10-7-16(8-11-18)15-29(35(3,31)32)20-6-4-5-19(25)23(20)26/h4-14H,15H2,1-3H3,(H,28,30)/b27-14-
InChIKeyPVEJWHMUULGWFF-VYYCAZPPSA-N
XLogP4.74
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
CID 92644401
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 5442791
[4-[(E)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6873213
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033739
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771835
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 43909157
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 98050753
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 5113637
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide (CID 98094037) is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is PVEJWHMUULGWFF-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5S/c1-33-21-12-9-17(13-22(21)34-2)14-27-28-24(30)18-10-7-16(8-11-18)15-29(35(3,31)32)20-6-4-5-19(25)23(20)26/h4-14H,15H2,1-3H3,(H,28,30)/b27-14-.
What are the key properties of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide?
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 536.44 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 98094037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).