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

C23H19N3O2S — CID 70689663

IUPAC2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
SMILESO=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIInChI=1S/C23H19N3O2S/c27-29(28,19-10-2-1-3-11-19)23-22(24-20-12-6-7-13-21(20)25-23)26-15-14-17-8-4-5-9-18(17)16-26/h1-13H,14-16H2
InChIKeyGGHBRTYLAGGOTC-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.03
Rot. Bonds3

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

2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline (PubChem CID 70689663) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
PubChem CID70689663
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
SMILESO=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIInChI=1S/C23H19N3O2S/c27-29(28,19-10-2-1-3-11-19)23-22(24-20-12-6-7-13-21(20)25-23)26-15-14-17-8-4-5-9-18(17)16-26/h1-13H,14-16H2
InChIKeyGGHBRTYLAGGOTC-UHFFFAOYSA-N
XLogP4.03
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-N-(3-methylsulfanylquinoxalin-2-yl)benzenesulfonamide
CID 2319163
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide
CID 2096996
3-(4-methylphenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56663384
3-(benzenesulfonyl)-N-phenylquinoxalin-2-amine
CID 56670219
3-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56670250
3-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56670252
1-[3-(Benzenesulfonyl)quinoxalin-2-yl]piperidin-4-ol
CID 70685462
4-[3-(Benzenesulfonyl)quinoxalin-2-yl]morpholine
CID 70691801
1-[3-(Benzenesulfonyl)quinoxalin-2-yl]piperidin-3-ol
CID 70693865
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]-2-methylbenzenesulfonamide
CID 1932237
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
2-(Benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 662247

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
The IUPAC name of 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline (CID 70689663) is 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
The canonical SMILES for 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline is O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
The InChIKey is GGHBRTYLAGGOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-29(28,19-10-2-1-3-11-19)23-22(24-20-12-6-7-13-21(20)25-23)26-15-14-17-8-4-5-9-18(17)16-26/h1-13H,14-16H2.
What are the key properties of 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline?
2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline has a molecular weight of 401.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline is sourced from PubChem (CID 70689663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).