N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide

C21H20N4O2S — CID 118027825

IUPACN-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)=O)c4)c3c2)cn1
InChIInChI=1S/C21H20N4O2S/c1-24-13-20(15-5-4-6-17(9-15)23-28(3)27)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
InChIKeyDBSIKOSAWNDEJC-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.31
Rot. Bonds4

About N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide

N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (PubChem CID 118027825) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
PubChem CID118027825
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)=O)c4)c3c2)cn1
InChIInChI=1S/C21H20N4O2S/c1-24-13-20(15-5-4-6-17(9-15)23-28(3)27)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
InChIKeyDBSIKOSAWNDEJC-UHFFFAOYSA-N
XLogP3.31
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CID 118021720
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
2-benzyl-N-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 56761670
N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
CID 46231583
N-(1-methylpiperidin-4-yl)-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145967934
N-cyclohexyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145969234
N-cyclopentyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145970874
4-(aminomethyl)-6-(1-methyl-5-phenylpyrazol-4-yl)-2H-phthalazin-1-one
CID 156151538
US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
US10941160, Example 41
CID 118027823
US10941160, Example 43
CID 118027824

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (CID 118027825) is N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)=O)c4)c3c2)cn1.
What is the InChIKey of N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The InChIKey is DBSIKOSAWNDEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-24-13-20(15-5-4-6-17(9-15)23-28(3)27)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3.
What are the key properties of N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide has a molecular weight of 392.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 118027825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).