N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide

C23H21N5O5S — CID 3504041

IUPACN-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C23H21N5O5S/c1-3-33-20-11-7-6-10-19(20)26-22-23(25-18-9-5-4-8-17(18)24-22)27-34(31,32)21-14-16(28(29)30)13-12-15(21)2/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyHIHBLLSPZGSZSV-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.79
Rot. Bonds8

About N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide

N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 3504041) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID3504041
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC NameN-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C23H21N5O5S/c1-3-33-20-11-7-6-10-19(20)26-22-23(25-18-9-5-4-8-17(18)24-22)27-34(31,32)21-14-16(28(29)30)13-12-15(21)2/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyHIHBLLSPZGSZSV-UHFFFAOYSA-N
XLogP4.79
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
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

5-bromo-N-[3-(2-ethoxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444026
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
2-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832
1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea
CID 55811259
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 3389592
2-methyl-N-(2-methylquinolin-8-yl)-5-nitrobenzenesulfonamide
CID 16759952
2-[(2-methyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 40690037
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 1400516

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide (CID 3504041) is N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide is CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is HIHBLLSPZGSZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-3-33-20-11-7-6-10-19(20)26-22-23(25-18-9-5-4-8-17(18)24-22)27-34(31,32)21-14-16(28(29)30)13-12-15(21)2/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 479.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyanilino)quinoxalin-2-yl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3504041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).