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

C23H21Cl2N3O4S — CID 92644401

IUPAC4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H21Cl2N3O4S/c1-32-19-6-3-5-17(13-19)14-26-27-23(29)18-11-9-16(10-12-18)15-28(33(2,30)31)21-8-4-7-20(24)22(21)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyBOUPEMBXMTWQNU-WGARJPEWSA-N
MW506.41 g/mol
LogP4.73
Rot. Bonds8

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

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 92644401) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
PubChem CID92644401
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H21Cl2N3O4S/c1-32-19-6-3-5-17(13-19)14-26-27-23(29)18-11-9-16(10-12-18)15-28(33(2,30)31)21-8-4-7-20(24)22(21)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyBOUPEMBXMTWQNU-WGARJPEWSA-N
XLogP4.73
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.73
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

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 98094037
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 5442791
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126033452
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 98050753
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
2-[benzyl(methylsulfonyl)amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878820
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 92644386
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6057561

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide (CID 92644401) is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide is COc1cccc(/C=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is BOUPEMBXMTWQNU-WGARJPEWSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-32-19-6-3-5-17(13-19)14-26-27-23(29)18-11-9-16(10-12-18)15-28(33(2,30)31)21-8-4-7-20(24)22(21)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-.
What are the key properties of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide?
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 506.41 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 92644401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).