4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide

C21H20N4O3S — CID 1146447

IUPAC4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide
SMILESO=C1CCCC/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C21H20N4O3S/c26-20-8-4-1-5-15(20)13-22-16-9-11-17(12-10-16)29(27,28)25-21-14-23-18-6-2-3-7-19(18)24-21/h2-3,6-7,9-14,22H,1,4-5,8H2,(H,24,25)/b15-13+
InChIKeyUJFIQSDCHCDASH-FYWRMAATSA-N
MW408.48 g/mol
LogP3.87
Rot. Bonds5

About 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide

4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide (PubChem CID 1146447) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide
PubChem CID1146447
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide
SMILESO=C1CCCC/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C21H20N4O3S/c26-20-8-4-1-5-15(20)13-22-16-9-11-17(12-10-16)29(27,28)25-21-14-23-18-6-2-3-7-19(18)24-21/h2-3,6-7,9-14,22H,1,4-5,8H2,(H,24,25)/b15-13+
InChIKeyUJFIQSDCHCDASH-FYWRMAATSA-N
XLogP3.87
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide (CID 1146447) is 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide is O=C1CCCC/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1.
What is the InChIKey of 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide?
The InChIKey is UJFIQSDCHCDASH-FYWRMAATSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20-8-4-1-5-15(20)13-22-16-9-11-17(12-10-16)29(27,28)25-21-14-23-18-6-2-3-7-19(18)24-21/h2-3,6-7,9-14,22H,1,4-5,8H2,(H,24,25)/b15-13+.
What are the key properties of 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide?
4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(2-oxocyclohexylidene)methyl]amino]-N-quinoxalin-2-ylbenzenesulfonamide is sourced from PubChem (CID 1146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).