4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide

C24H22BrN5O2S — CID 25037574

IUPAC4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrN5O2S/c25-18-10-12-20(13-11-18)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-16-14-29(15-17-30)19-6-2-1-3-7-19/h1-13H,14-17H2,(H,26,28)
InChIKeyHEWJRTHPFQKQQP-UHFFFAOYSA-N
MW524.44 g/mol
LogP4.52
Rot. Bonds5

About 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide

4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 25037574) has the molecular formula C24H22BrN5O2S and a molecular weight of 524.44 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID25037574
Molecular FormulaC24H22BrN5O2S
Molecular Weight524.44 g/mol
Exact Mass523.07
IUPAC Name4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrN5O2S/c25-18-10-12-20(13-11-18)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-16-14-29(15-17-30)19-6-2-1-3-7-19/h1-13H,14-17H2,(H,26,28)
InChIKeyHEWJRTHPFQKQQP-UHFFFAOYSA-N
XLogP4.52
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide (CID 25037574) is 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is HEWJRTHPFQKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2S/c25-18-10-12-20(13-11-18)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-16-14-29(15-17-30)19-6-2-1-3-7-19/h1-13H,14-17H2,(H,26,28).
What are the key properties of 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide?
4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 524.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 25037574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).