N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate

C18H20N2O3S — CID 159919013

IUPACN-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
SMILESCN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)=O.O
InChIInChI=1S/C18H18N2O2S.H2O/c1-19-12-17(15-9-4-5-10-16(15)18(19)21)13-7-6-8-14(11-13)20(2)23(3)22;/h4-12H,1-3H3;1H2
InChIKeyRITCAPYEWLQGCA-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.11
Rot. Bonds3

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

N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate (PubChem CID 159919013) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate.

Molecular Properties

Compound NameN-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
PubChem CID159919013
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
SMILESCN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)=O.O
InChIInChI=1S/C18H18N2O2S.H2O/c1-19-12-17(15-9-4-5-10-16(15)18(19)21)13-7-6-8-14(11-13)20(2)23(3)22;/h4-12H,1-3H3;1H2
InChIKeyRITCAPYEWLQGCA-UHFFFAOYSA-N
XLogP2.11
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
CID 134310849
2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one
CID 118021552
4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one
CID 134310761
4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one
CID 134310742
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964
4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one
CID 118021689
4-(3-aminophenyl)-6-fluoro-2-methylisoquinolin-1-one
CID 134310818
4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one
CID 123555380
N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
CID 162317440
2-methyl-4-(2-methylphenyl)isoquinolin-1-one
CID 10377377
2-methyl-4-thiophen-2-ylisoquinolin-1-one
CID 134987161
4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one
CID 134258771

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
The IUPAC name of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate (CID 159919013) is N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate.
What is the SMILES notation for N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
The canonical SMILES for N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate is CN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)=O.O.
What is the InChIKey of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
The InChIKey is RITCAPYEWLQGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S.H2O/c1-19-12-17(15-9-4-5-10-16(15)18(19)21)13-7-6-8-14(11-13)20(2)23(3)22;/h4-12H,1-3H3;1H2.
What are the key properties of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate has a molecular weight of 344.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate is sourced from PubChem (CID 159919013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).