N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C21H19N3O6S — CID 135852564

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)c(O)c3)c2)cc1
InChIInChI=1S/C21H19N3O6S/c1-30-17-8-6-16(7-9-17)24-31(28,29)18-4-2-3-15(12-18)21(27)23-22-13-14-5-10-19(25)20(26)11-14/h2-13,24-26H,1H3,(H,23,27)/b22-13+
InChIKeyPNJIGIIXDWOHIM-LPYMAVHISA-N
MW441.47 g/mol
LogP2.67
Rot. Bonds7

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 135852564) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID135852564
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)c(O)c3)c2)cc1
InChIInChI=1S/C21H19N3O6S/c1-30-17-8-6-16(7-9-17)24-31(28,29)18-4-2-3-15(12-18)21(27)23-22-13-14-5-10-19(25)20(26)11-14/h2-13,24-26H,1H3,(H,23,27)/b22-13+
InChIKeyPNJIGIIXDWOHIM-LPYMAVHISA-N
XLogP2.67
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2361346
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 42991112
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 4056523
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6904564
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
3-[(4-methoxyphenyl)sulfamoyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 8972293
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135982579
4-(benzenesulfonamido)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135606019
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2434148
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6904566

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 135852564) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)c(O)c3)c2)cc1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is PNJIGIIXDWOHIM-LPYMAVHISA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-30-17-8-6-16(7-9-17)24-31(28,29)18-4-2-3-15(12-18)21(27)23-22-13-14-5-10-19(25)20(26)11-14/h2-13,24-26H,1H3,(H,23,27)/b22-13+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 441.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 135852564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).