N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

C23H21Cl2N3O3S — CID 126035355

IUPACN-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H21Cl2N3O3S/c1-16-3-5-17(6-4-16)15-28(32(2,30)31)20-10-8-19(9-11-20)23(29)27-26-14-18-7-12-21(24)22(25)13-18/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyUAEAWIMGUVTBPY-WGARJPEWSA-N
MW490.41 g/mol
LogP5.03
Rot. Bonds7

About N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126035355) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126035355
Molecular FormulaC23H21Cl2N3O3S
Molecular Weight490.41 g/mol
Exact Mass489.07
IUPAC NameN-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H21Cl2N3O3S/c1-16-3-5-17(6-4-16)15-28(32(2,30)31)20-10-8-19(9-11-20)23(29)27-26-14-18-7-12-21(24)22(25)13-18/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyUAEAWIMGUVTBPY-WGARJPEWSA-N
XLogP5.03
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126033452
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033739
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 28588330
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878767
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5139007

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126035355) is N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is UAEAWIMGUVTBPY-WGARJPEWSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c1-16-3-5-17(6-4-16)15-28(32(2,30)31)20-10-8-19(9-11-20)23(29)27-26-14-18-7-12-21(24)22(25)13-18/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-.
What are the key properties of N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 490.41 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126035355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).