4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide

C22H16BrFN4O4S — CID 58373548

IUPAC4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(F)c1
InChIInChI=1S/C22H16BrFN4O4S/c23-15-7-6-14(12-16(15)24)33(29,30)28-22-21(26-17-3-1-2-4-18(17)27-22)25-13-5-8-19-20(11-13)32-10-9-31-19/h1-8,11-12H,9-10H2,(H,25,26)(H,27,28)
InChIKeyCBUJXUHVEHXNBG-UHFFFAOYSA-N
MW531.36 g/mol
LogP4.85
Rot. Bonds5

About 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide

4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide (PubChem CID 58373548) has the molecular formula C22H16BrFN4O4S and a molecular weight of 531.36 g/mol. Its IUPAC name is 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
PubChem CID58373548
Molecular FormulaC22H16BrFN4O4S
Molecular Weight531.36 g/mol
Exact Mass530.01
IUPAC Name4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(F)c1
InChIInChI=1S/C22H16BrFN4O4S/c23-15-7-6-14(12-16(15)24)33(29,30)28-22-21(26-17-3-1-2-4-18(17)27-22)25-13-5-8-19-20(11-13)32-10-9-31-19/h1-8,11-12H,9-10H2,(H,25,26)(H,27,28)
InChIKeyCBUJXUHVEHXNBG-UHFFFAOYSA-N
XLogP4.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1399255
N-[3-(2-methylanilino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398558
N-[3-(naphthalen-1-ylamino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398648
N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398817
N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1399157
N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1383319
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 154993832
[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-(3,4-dimethylphenyl)sulfonylazanide
CID 2011279
4-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 2010811
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
CID 4083209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide (CID 58373548) is 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide?
The InChIKey is CBUJXUHVEHXNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN4O4S/c23-15-7-6-14(12-16(15)24)33(29,30)28-22-21(26-17-3-1-2-4-18(17)27-22)25-13-5-8-19-20(11-13)32-10-9-31-19/h1-8,11-12H,9-10H2,(H,25,26)(H,27,28).
What are the key properties of 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide?
4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide has a molecular weight of 531.36 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58373548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).