N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide

C22H19BrN4O3S — CID 2033586

IUPACN-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C22H19BrN4O3S/c1-14-13-15(23)7-12-18(14)24-21-22(26-20-6-4-3-5-19(20)25-21)27-31(28,29)17-10-8-16(30-2)9-11-17/h3-13H,1-2H3,(H,24,25)(H,26,27)
InChIKeySNVNRIDDSBMETN-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.25
Rot. Bonds6

About N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide

N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 2033586) has the molecular formula C22H19BrN4O3S and a molecular weight of 499.39 g/mol. Its IUPAC name is N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
PubChem CID2033586
Molecular FormulaC22H19BrN4O3S
Molecular Weight499.39 g/mol
Exact Mass498.04
IUPAC NameN-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C22H19BrN4O3S/c1-14-13-15(23)7-12-18(14)24-21-22(26-20-6-4-3-5-19(20)25-21)27-31(28,29)17-10-8-16(30-2)9-11-17/h3-13H,1-2H3,(H,24,25)(H,26,27)
InChIKeySNVNRIDDSBMETN-UHFFFAOYSA-N
XLogP5.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[3-(2,4-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25046088
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 2025854
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1383319
N-(4-bromo-2-phenoxyphenyl)-4-methoxybenzenesulfonamide
CID 68974633
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
4-chloro-N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25040610

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide (CID 2033586) is N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is SNVNRIDDSBMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3S/c1-14-13-15(23)7-12-18(14)24-21-22(26-20-6-4-3-5-19(20)25-21)27-31(28,29)17-10-8-16(30-2)9-11-17/h3-13H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 499.39 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2033586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).