3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide

C21H14N6O4S — CID 4304675

IUPAC3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3n3c(-c4ccccc4)nnc23)c1
InChIInChI=1S/C21H14N6O4S/c28-27(29)15-9-6-10-16(13-15)32(30,31)25-19-21-24-23-20(14-7-2-1-3-8-14)26(21)18-12-5-4-11-17(18)22-19/h1-13H,(H,22,25)
InChIKeyRQJHGVZJBPIGFT-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.65
Rot. Bonds5

About 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide

3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide (PubChem CID 4304675) has the molecular formula C21H14N6O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
PubChem CID4304675
Molecular FormulaC21H14N6O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC Name3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3n3c(-c4ccccc4)nnc23)c1
InChIInChI=1S/C21H14N6O4S/c28-27(29)15-9-6-10-16(13-15)32(30,31)25-19-21-24-23-20(14-7-2-1-3-8-14)26(21)18-12-5-4-11-17(18)22-19/h1-13H,(H,22,25)
InChIKeyRQJHGVZJBPIGFT-UHFFFAOYSA-N
XLogP3.65
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 3535144
N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide
CID 110664831
3-nitro-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 110634701
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 57448691
3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 3333042
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
N,4-dimethyl-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
CID 2324987

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide (CID 4304675) is 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3n3c(-c4ccccc4)nnc23)c1.
What is the InChIKey of 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide?
The InChIKey is RQJHGVZJBPIGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4S/c28-27(29)15-9-6-10-16(13-15)32(30,31)25-19-21-24-23-20(14-7-2-1-3-8-14)26(21)18-12-5-4-11-17(18)22-19/h1-13H,(H,22,25).
What are the key properties of 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide?
3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide is sourced from PubChem (CID 4304675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).