N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide

C26H20N6O4S — CID 3535144

IUPACN-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N6O4S/c33-32(34)21-9-6-10-22(17-21)37(35,36)31-26-25(29-23-11-4-5-12-24(23)30-26)28-20-15-13-19(14-16-20)27-18-7-2-1-3-8-18/h1-17,27H,(H,28,29)(H,30,31)
InChIKeyZQFGETWRRQSXRZ-UHFFFAOYSA-N
MW512.55 g/mol
LogP5.83
Rot. Bonds8

About N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide

N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 3535144) has the molecular formula C26H20N6O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
PubChem CID3535144
Molecular FormulaC26H20N6O4S
Molecular Weight512.55 g/mol
Exact Mass512.13
IUPAC NameN-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N6O4S/c33-32(34)21-9-6-10-22(17-21)37(35,36)31-26-25(29-23-11-4-5-12-24(23)30-26)28-20-15-13-19(14-16-20)27-18-7-2-1-3-8-18/h1-17,27H,(H,28,29)(H,30,31)
InChIKeyZQFGETWRRQSXRZ-UHFFFAOYSA-N
XLogP5.83
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.83
H-Bond Donors ≤ 53
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

3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 3333042
N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 57448691
N-(3-anilinoquinoxalin-2-yl)-3-(hydroxyamino)benzenesulfonamide
CID 89234569
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
CID 2309928
N-[3-[4-(hydroxyamino)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 136598761
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
CID 4304675
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide (CID 3535144) is N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Nc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is ZQFGETWRRQSXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S/c33-32(34)21-9-6-10-22(17-21)37(35,36)31-26-25(29-23-11-4-5-12-24(23)30-26)28-20-15-13-19(14-16-20)27-18-7-2-1-3-8-18/h1-17,27H,(H,28,29)(H,30,31).
What are the key properties of N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 512.55 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3535144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).