4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide

C23H25N5O3S — CID 70654880

IUPAC4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C
InChIInChI=1S/C23H25N5O3S/c1-4-28(3)32(30,31)20-8-6-16(11-14(20)2)19-13-26-22(24)21(27-19)17-5-7-18-15(12-17)9-10-25-23(18)29/h5-8,11-13H,4,9-10H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyIODNCUBVNGPNOQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.63
Rot. Bonds5

About 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide

4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide (PubChem CID 70654880) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide
PubChem CID70654880
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C
InChIInChI=1S/C23H25N5O3S/c1-4-28(3)32(30,31)20-8-6-16(11-14(20)2)19-13-26-22(24)21(27-19)17-5-7-18-15(12-17)9-10-25-23(18)29/h5-8,11-13H,4,9-10H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyIODNCUBVNGPNOQ-UHFFFAOYSA-N
XLogP2.63
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide (CID 70654880) is 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide is CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C.
What is the InChIKey of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide?
The InChIKey is IODNCUBVNGPNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-28(3)32(30,31)20-8-6-16(11-14(20)2)19-13-26-22(24)21(27-19)17-5-7-18-15(12-17)9-10-25-23(18)29/h5-8,11-13H,4,9-10H2,1-3H3,(H2,24,26)(H,25,29).
What are the key properties of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide?
4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-ethyl-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 70654880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).