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

C22H21N3O4S2 — CID 42991112

IUPAC3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-29-19-10-8-18(9-11-19)25-31(27,28)21-5-3-4-17(14-21)22(26)24-23-15-16-6-12-20(30-2)13-7-16/h3-15,25H,1-2H3,(H,24,26)/b23-15+
InChIKeyJPKFLOYHALWYJQ-HZHRSRAPSA-N
MW455.56 g/mol
LogP3.98
Rot. Bonds8

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

3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide (PubChem CID 42991112) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
PubChem CID42991112
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-29-19-10-8-18(9-11-19)25-31(27,28)21-5-3-4-17(14-21)22(26)24-23-15-16-6-12-20(30-2)13-7-16/h3-15,25H,1-2H3,(H,24,26)/b23-15+
InChIKeyJPKFLOYHALWYJQ-HZHRSRAPSA-N
XLogP3.98
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2361346
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
3-[(4-methoxyphenyl)sulfamoyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 8972293
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6904564
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
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
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
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 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide (CID 42991112) is 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(SC)cc3)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The InChIKey is JPKFLOYHALWYJQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-29-19-10-8-18(9-11-19)25-31(27,28)21-5-3-4-17(14-21)22(26)24-23-15-16-6-12-20(30-2)13-7-16/h3-15,25H,1-2H3,(H,24,26)/b23-15+.
What are the key properties of 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide has a molecular weight of 455.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 42991112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).