3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide

C23H21N3O4S — CID 6901929

IUPAC3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\C(=O)c3cccc4cccc2c34)c1
InChIInChI=1S/C23H21N3O4S/c1-3-26(4-2)31(29,30)17-11-5-10-16(14-17)23(28)25-24-21-18-12-6-8-15-9-7-13-19(20(15)18)22(21)27/h5-14H,3-4H2,1-2H3,(H,25,28)/b24-21-
InChIKeyJBKAIHCGEAHJLY-FLFQWRMESA-N
MW435.51 g/mol
LogP3.20
Rot. Bonds6

About 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide

3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide (PubChem CID 6901929) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide
PubChem CID6901929
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\C(=O)c3cccc4cccc2c34)c1
InChIInChI=1S/C23H21N3O4S/c1-3-26(4-2)31(29,30)17-11-5-10-16(14-17)23(28)25-24-21-18-12-6-8-15-9-7-13-19(20(15)18)22(21)27/h5-14H,3-4H2,1-2H3,(H,25,28)/b24-21-
InChIKeyJBKAIHCGEAHJLY-FLFQWRMESA-N
XLogP3.20
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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-[(2-oxoacenaphthylen-1-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide
CID 2527054
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 135401277
3-(diethylsulfamoyl)-N-(2-thiophen-2-ylphenyl)benzamide
CID 55469920
3-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]benzamide
CID 2196169
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
3-(diethylsulfamoyl)-N-(2-hydroxyphenyl)benzamide
CID 793744
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 46803829
3-(diethylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 2684396

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide (CID 6901929) is 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\C(=O)c3cccc4cccc2c34)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide?
The InChIKey is JBKAIHCGEAHJLY-FLFQWRMESA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-26(4-2)31(29,30)17-11-5-10-16(14-17)23(28)25-24-21-18-12-6-8-15-9-7-13-19(20(15)18)22(21)27/h5-14H,3-4H2,1-2H3,(H,25,28)/b24-21-.
What are the key properties of 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide?
3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide has a molecular weight of 435.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]benzamide is sourced from PubChem (CID 6901929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).