3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide

C23H21N5O7S — CID 3333042

IUPAC3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C23H21N5O7S/c1-33-19-11-14(12-20(34-2)21(19)35-3)24-22-23(26-18-10-5-4-9-17(18)25-22)27-36(31,32)16-8-6-7-15(13-16)28(29)30/h4-13H,1-3H3,(H,24,25)(H,26,27)
InChIKeyFEIAJJXXEUGLOT-UHFFFAOYSA-N
MW511.52 g/mol
LogP4.11
Rot. Bonds9

About 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide

3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3333042) has the molecular formula C23H21N5O7S and a molecular weight of 511.52 g/mol. Its IUPAC name is 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
PubChem CID3333042
Molecular FormulaC23H21N5O7S
Molecular Weight511.52 g/mol
Exact Mass511.12
IUPAC Name3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C23H21N5O7S/c1-33-19-11-14(12-20(34-2)21(19)35-3)24-22-23(26-18-10-5-4-9-17(18)25-22)27-36(31,32)16-8-6-7-15(13-16)28(29)30/h4-13H,1-3H3,(H,24,25)(H,26,27)
InChIKeyFEIAJJXXEUGLOT-UHFFFAOYSA-N
XLogP4.11
TPSA154.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
3-chloro-N-[3-(3,4-dimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1413527
N-[3-(4-chloro-3-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 57448451
N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 57448691
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
CID 2309928
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 2961091
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide (CID 3333042) is 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is FEIAJJXXEUGLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O7S/c1-33-19-11-14(12-20(34-2)21(19)35-3)24-22-23(26-18-10-5-4-9-17(18)25-22)27-36(31,32)16-8-6-7-15(13-16)28(29)30/h4-13H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide?
3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 511.52 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3333042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).