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

C21H21N5O3S — CID 129202579

IUPAC4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIInChI=1S/C21H21N5O3S/c1-26(2)30(28,29)16-6-3-13(4-7-16)18-12-24-20(22)19(25-18)15-5-8-17-14(11-15)9-10-23-21(17)27/h3-8,11-12H,9-10H2,1-2H3,(H2,22,24)(H,23,27)/i1D3,2D3
InChIKeyVSXDBVKGWRZKPN-WFGJKAKNSA-N
MW429.53 g/mol
LogP1.93
Rot. Bonds6

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

4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide (PubChem CID 129202579) has the molecular formula C21H21N5O3S and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide
PubChem CID129202579
Molecular FormulaC21H21N5O3S
Molecular Weight429.53 g/mol
Exact Mass429.17
IUPAC Name4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIInChI=1S/C21H21N5O3S/c1-26(2)30(28,29)16-6-3-13(4-7-16)18-12-24-20(22)19(25-18)15-5-8-17-14(11-15)9-10-23-21(17)27/h3-8,11-12H,9-10H2,1-2H3,(H2,22,24)(H,23,27)/i1D3,2D3
InChIKeyVSXDBVKGWRZKPN-WFGJKAKNSA-N
XLogP1.93
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.93
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,N-bis(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide (CID 129202579) is 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1.
What is the InChIKey of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide?
The InChIKey is VSXDBVKGWRZKPN-WFGJKAKNSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-26(2)30(28,29)16-6-3-13(4-7-16)18-12-24-20(22)19(25-18)15-5-8-17-14(11-15)9-10-23-21(17)27/h3-8,11-12H,9-10H2,1-2H3,(H2,22,24)(H,23,27)/i1D3,2D3.
What are the key properties of 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide?
4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide has a molecular weight of 429.53 g/mol, XLogP of 1.93, 6 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,N-bis(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 129202579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).