N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide

C22H19BrN4O2S — CID 1383319

IUPACN-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C22H19BrN4O2S/c1-14-7-12-18(13-15(14)2)30(28,29)27-22-21(24-17-10-8-16(23)9-11-17)25-19-5-3-4-6-20(19)26-22/h3-13H,1-2H3,(H,24,25)(H,26,27)
InChIKeyMHSMWUOMDZNNMJ-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.55
Rot. Bonds5

About N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide

N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 1383319) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID1383319
Molecular FormulaC22H19BrN4O2S
Molecular Weight483.39 g/mol
Exact Mass482.04
IUPAC NameN-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C22H19BrN4O2S/c1-14-7-12-18(13-15(14)2)30(28,29)27-22-21(24-17-10-8-16(23)9-11-17)25-19-5-3-4-6-20(19)26-22/h3-13H,1-2H3,(H,24,25)(H,26,27)
InChIKeyMHSMWUOMDZNNMJ-UHFFFAOYSA-N
XLogP5.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-ethylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1398671
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1399157
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 4548327
4-bromo-N-[3-(2,4-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25046088
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 2010811
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide (CID 1383319) is N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1C.
What is the InChIKey of N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is MHSMWUOMDZNNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-14-7-12-18(13-15(14)2)30(28,29)27-22-21(24-17-10-8-16(23)9-11-17)25-19-5-3-4-6-20(19)26-22/h3-13H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 483.39 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1383319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).