4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide

C19H16N4O6S2 — CID 3267938

IUPAC4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)C(=O)Nc2cccc3c2C(=O)NC3=O)cc1
InChIInChI=1S/C19H16N4O6S2/c1-23(2)31(28,29)11-8-6-10(7-9-11)15(24)22-19(30)18(27)20-13-5-3-4-12-14(13)17(26)21-16(12)25/h3-9H,1-2H3,(H,20,27)(H,21,25,26)(H,22,24,30)
InChIKeyJMJUXHHDWPLTOS-UHFFFAOYSA-N
MW460.49 g/mol
LogP0.52
Rot. Bonds4

About 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide

4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide (PubChem CID 3267938) has the molecular formula C19H16N4O6S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide
PubChem CID3267938
Molecular FormulaC19H16N4O6S2
Molecular Weight460.49 g/mol
Exact Mass460.05
IUPAC Name4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)C(=O)Nc2cccc3c2C(=O)NC3=O)cc1
InChIInChI=1S/C19H16N4O6S2/c1-23(2)31(28,29)11-8-6-10(7-9-11)15(24)22-19(30)18(27)20-13-5-3-4-12-14(13)17(26)21-16(12)25/h3-9H,1-2H3,(H,20,27)(H,21,25,26)(H,22,24,30)
InChIKeyJMJUXHHDWPLTOS-UHFFFAOYSA-N
XLogP0.52
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylsulfamoyl)-N-(1,3-dioxoisoindol-4-yl)benzamide
CID 2379537
(1,3-dioxoisoindol-4-yl)carbamic acid
CID 69050787
N-(1,3-dioxoisoindol-4-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4687588
N-[4-(dimethylamino)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 110756571
N-(2,6-dimethylphenyl)-4-(dimethylsulfamoyl)benzamide
CID 7719621
(2E,4E)-5-chloro-N-(1,3-dioxoisoindol-4-yl)-2-methylhexa-2,4-dienamide
CID 142209593
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
N-(3-chlorophenyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]benzamide
CID 2117030
4-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 6978549
4-(dimethylsulfamoyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2474371
N,N-dimethyl-4-[(N-phenylanilino)carbamoyl]benzenesulfonamide
CID 7760850
N-(1,3-dioxoisoindol-5-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993145

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide (CID 3267938) is 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)C(=O)Nc2cccc3c2C(=O)NC3=O)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide?
The InChIKey is JMJUXHHDWPLTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S2/c1-23(2)31(28,29)11-8-6-10(7-9-11)15(24)22-19(30)18(27)20-13-5-3-4-12-14(13)17(26)21-16(12)25/h3-9H,1-2H3,(H,20,27)(H,21,25,26)(H,22,24,30).
What are the key properties of 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide?
4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide has a molecular weight of 460.49 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[2-[(1,3-dioxoisoindol-4-yl)amino]-2-oxoethanethioyl]benzamide is sourced from PubChem (CID 3267938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).