2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline

C23H18BrN3O2S — CID 70695984

IUPAC2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIInChI=1S/C23H18BrN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2
InChIKeyXRVHZRBDMRPEQI-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.79
Rot. Bonds3

About 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline

2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline (PubChem CID 70695984) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
PubChem CID70695984
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIInChI=1S/C23H18BrN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2
InChIKeyXRVHZRBDMRPEQI-UHFFFAOYSA-N
XLogP4.79
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline (CID 70695984) is 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline is O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
The InChIKey is XRVHZRBDMRPEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2.
What are the key properties of 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline has a molecular weight of 480.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline is sourced from PubChem (CID 70695984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).