4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide

C22H21N5O3S — CID 88924728

IUPAC4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide
SMILES[2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIInChI=1S/C22H21N5O3S/c23-21-20(15-3-8-18-14(11-15)9-10-24-22(18)28)26-19(12-25-21)13-1-6-17(7-2-13)31(29,30)27-16-4-5-16/h1-3,6-8,11-12,16,27H,4-5,9-10H2,(H2,23,25)(H,24,28)/i9D2
InChIKeyHARLYEHXSUZPND-KNXIQCGSSA-N
MW437.52 g/mol
LogP2.12
Rot. Bonds5

About 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide

4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide (PubChem CID 88924728) has the molecular formula C22H21N5O3S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide
PubChem CID88924728
Molecular FormulaC22H21N5O3S
Molecular Weight437.52 g/mol
Exact Mass437.15
IUPAC Name4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide
SMILES[2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIInChI=1S/C22H21N5O3S/c23-21-20(15-3-8-18-14(11-15)9-10-24-22(18)28)26-19(12-25-21)13-1-6-17(7-2-13)31(29,30)27-16-4-5-16/h1-3,6-8,11-12,16,27H,4-5,9-10H2,(H2,23,25)(H,24,28)/i9D2
InChIKeyHARLYEHXSUZPND-KNXIQCGSSA-N
XLogP2.12
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide (CID 88924728) is 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide is [2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21.
What is the InChIKey of 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is HARLYEHXSUZPND-KNXIQCGSSA-N. The full InChI is InChI=1S/C22H21N5O3S/c23-21-20(15-3-8-18-14(11-15)9-10-24-22(18)28)26-19(12-25-21)13-1-6-17(7-2-13)31(29,30)27-16-4-5-16/h1-3,6-8,11-12,16,27H,4-5,9-10H2,(H2,23,25)(H,24,28)/i9D2.
What are the key properties of 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide?
4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 437.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-(4,4-dideuterio-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 88924728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).