4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide

C26H27N3O4S — CID 126033452

IUPAC4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1cccc(/C=N\NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H27N3O4S/c1-4-16-33-25-7-5-6-22(17-25)18-27-28-26(30)23-12-14-24(15-13-23)29(34(3,31)32)19-21-10-8-20(2)9-11-21/h4-15,17-18H,1,16,19H2,2-3H3,(H,28,30)/b27-18-
InChIKeyLXMSDEXGBAZOML-IMRQLAEWSA-N
MW477.59 g/mol
LogP4.29
Rot. Bonds10

About 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide

4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 126033452) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID126033452
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1cccc(/C=N\NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H27N3O4S/c1-4-16-33-25-7-5-6-22(17-25)18-27-28-26(30)23-12-14-24(15-13-23)29(34(3,31)32)19-21-10-8-20(2)9-11-21/h4-15,17-18H,1,16,19H2,2-3H3,(H,28,30)/b27-18-
InChIKeyLXMSDEXGBAZOML-IMRQLAEWSA-N
XLogP4.29
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355
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
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
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033739
4-fluoro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9016622
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150873
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 126031440
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
CID 92644401
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4619189

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 126033452) is 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1cccc(/C=N\NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is LXMSDEXGBAZOML-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-16-33-25-7-5-6-22(17-25)18-27-28-26(30)23-12-14-24(15-13-23)29(34(3,31)32)19-21-10-8-20(2)9-11-21/h4-15,17-18H,1,16,19H2,2-3H3,(H,28,30)/b27-18-.
What are the key properties of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide?
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).