N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide

C21H17BrN4O2S — CID 2010811

IUPACN-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1
InChIInChI=1S/C21H17BrN4O2S/c1-14-6-4-9-17(12-14)29(27,28)26-21-20(23-16-8-5-7-15(22)13-16)24-18-10-2-3-11-19(18)25-21/h2-13H,1H3,(H,23,24)(H,25,26)
InChIKeyWWDADOIDYCNEBN-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.25
Rot. Bonds5

About N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide

N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (PubChem CID 2010811) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
PubChem CID2010811
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC NameN-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1
InChIInChI=1S/C21H17BrN4O2S/c1-14-6-4-9-17(12-14)29(27,28)26-21-20(23-16-8-5-7-15(22)13-16)24-18-10-2-3-11-19(18)25-21/h2-13H,1H3,(H,23,24)(H,25,26)
InChIKeyWWDADOIDYCNEBN-UHFFFAOYSA-N
XLogP5.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3-ethylanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1402552
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
3-chloro-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1400465
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1399255
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1383319
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
N-(3-anilinoquinoxalin-2-yl)-3-(hydroxyamino)benzenesulfonamide
CID 89234569
3-methyl-N-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1392277
2-(dimethylamino)-N-[3-[[3-(3,5-dimethylanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 25027721
4-bromo-N-[3-(2,4-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25046088
3-[[3-[(3-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
CID 1401039

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (CID 2010811) is N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1.
What is the InChIKey of N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is WWDADOIDYCNEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-14-6-4-9-17(12-14)29(27,28)26-21-20(23-16-8-5-7-15(22)13-16)24-18-10-2-3-11-19(18)25-21/h2-13H,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 469.36 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 2010811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).