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

C18H21N3O5S — CID 135401251

IUPAC3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cccc(O)c2O)c1
InChIInChI=1S/C18H21N3O5S/c1-3-21(4-2)27(25,26)15-9-5-7-13(11-15)18(24)20-19-12-14-8-6-10-16(22)17(14)23/h5-12,22-23H,3-4H2,1-2H3,(H,20,24)/b19-12+
InChIKeyCWKYUMNBGJJWCO-XDHOZWIPSA-N
MW391.45 g/mol
LogP1.89
Rot. Bonds7

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

3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135401251) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide
PubChem CID135401251
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cccc(O)c2O)c1
InChIInChI=1S/C18H21N3O5S/c1-3-21(4-2)27(25,26)15-9-5-7-13(11-15)18(24)20-19-12-14-8-6-10-16(22)17(14)23/h5-12,22-23H,3-4H2,1-2H3,(H,20,24)/b19-12+
InChIKeyCWKYUMNBGJJWCO-XDHOZWIPSA-N
XLogP1.89
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

3-[[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 135401277
2,3-Dihydroxybenzylidene-benzohydrazide
CID 336729
4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137314333
3-(diethylsulfamoyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 135401291
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135614293
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 135804205
Lsd1-IN-29
CID 136240105
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168277832
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168279718
N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168294077
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2517333
N'-(2,3-dihydroxybenzylidene)benzohydrazide
CID 135403169

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide (CID 135401251) is 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cccc(O)c2O)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is CWKYUMNBGJJWCO-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-21(4-2)27(25,26)15-9-5-7-13(11-15)18(24)20-19-12-14-8-6-10-16(22)17(14)23/h5-12,22-23H,3-4H2,1-2H3,(H,20,24)/b19-12+.
What are the key properties of 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide?
3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 391.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135401251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).