N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

C25H27N3O6S — CID 135548619

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O
InChIInChI=1S/C25H27N3O6S/c1-17-5-11-21(12-6-17)35(31,32)28(2)16-18-7-9-20(10-8-18)25(30)27-26-15-19-13-22(33-3)24(29)23(14-19)34-4/h5-15,29H,16H2,1-4H3,(H,27,30)/b26-15+
InChIKeyHZQXMGNCEYXQGX-CVKSISIWSA-N
MW497.57 g/mol
LogP3.30
Rot. Bonds9

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 135548619) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID135548619
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O
InChIInChI=1S/C25H27N3O6S/c1-17-5-11-21(12-6-17)35(31,32)28(2)16-18-7-9-20(10-8-18)25(30)27-26-15-19-13-22(33-3)24(29)23(14-19)34-4/h5-15,29H,16H2,1-4H3,(H,27,30)/b26-15+
InChIKeyHZQXMGNCEYXQGX-CVKSISIWSA-N
XLogP3.30
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
N-[(4-acetamidophenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4000215
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 2391197
4-(aminomethyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 135691055
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 3274106
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
CID 3947692
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135816226
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 135548619) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is COc1cc(/C=N/NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is HZQXMGNCEYXQGX-CVKSISIWSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-17-5-11-21(12-6-17)35(31,32)28(2)16-18-7-9-20(10-8-18)25(30)27-26-15-19-13-22(33-3)24(29)23(14-19)34-4/h5-15,29H,16H2,1-4H3,(H,27,30)/b26-15+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 497.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 135548619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).