3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

C18H21N3O6S — CID 135401277

IUPAC3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C18H21N3O6S/c1-3-21(4-2)28(26,27)14-7-5-6-12(10-14)18(25)20-19-11-13-8-9-15(22)17(24)16(13)23/h5-11,22-24H,3-4H2,1-2H3,(H,20,25)/b19-11+
InChIKeyGFKPOHYPSCNWCD-YBFXNURJSA-N
MW407.45 g/mol
LogP1.60
Rot. Bonds7

About 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135401277) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID135401277
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C18H21N3O6S/c1-3-21(4-2)28(26,27)14-7-5-6-12(10-14)18(25)20-19-11-13-8-9-15(22)17(24)16(13)23/h5-11,22-24H,3-4H2,1-2H3,(H,20,25)/b19-11+
InChIKeyGFKPOHYPSCNWCD-YBFXNURJSA-N
XLogP1.60
TPSA139.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 46803829
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 5186191
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 6900515
3-[(2,5-dichlorophenyl)sulfamoyl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 2391068
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
3-(diethylsulfamoyl)-N-(2-hydroxyphenyl)benzamide
CID 793744
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 2094492
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 9359899
3-(diethylsulfamoyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6893231
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 135401277) is 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is GFKPOHYPSCNWCD-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-3-21(4-2)28(26,27)14-7-5-6-12(10-14)18(25)20-19-11-13-8-9-15(22)17(24)16(13)23/h5-11,22-24H,3-4H2,1-2H3,(H,20,25)/b19-11+.
What are the key properties of 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 407.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).