4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide

C23H19BrN4O2S — CID 2340644

IUPAC4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4O2S/c24-18-9-11-19(12-10-18)31(29,30)27-22-23(26-21-8-4-3-7-20(21)25-22)28-14-13-16-5-1-2-6-17(16)15-28/h1-12H,13-15H2,(H,25,27)
InChIKeyUJGCQLWZGHOVSH-UHFFFAOYSA-N
MW495.40 g/mol
LogP4.76
Rot. Bonds4

About 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide

4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 2340644) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID2340644
Molecular FormulaC23H19BrN4O2S
Molecular Weight495.40 g/mol
Exact Mass494.04
IUPAC Name4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4O2S/c24-18-9-11-19(12-10-18)31(29,30)27-22-23(26-21-8-4-3-7-20(21)25-22)28-14-13-16-5-1-2-6-17(16)15-28/h1-12H,13-15H2,(H,25,27)
InChIKeyUJGCQLWZGHOVSH-UHFFFAOYSA-N
XLogP4.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide (CID 2340644) is 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is UJGCQLWZGHOVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c24-18-9-11-19(12-10-18)31(29,30)27-22-23(26-21-8-4-3-7-20(21)25-22)28-14-13-16-5-1-2-6-17(16)15-28/h1-12H,13-15H2,(H,25,27).
What are the key properties of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide?
4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 495.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 2340644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).