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

C17H17ClN2O3S — CID 162317440

IUPACN-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
SMILESCn1cc(-c2cc(NS(C)=O)ccc2Cl)c2ccccc2c1=O.O
InChIInChI=1S/C17H15ClN2O2S.H2O/c1-20-10-15(12-5-3-4-6-13(12)17(20)21)14-9-11(19-23(2)22)7-8-16(14)18;/h3-10,19H,1-2H3;1H2
InChIKeyVAMMFMWGZSTSSA-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.74
Rot. Bonds3

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

N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate (PubChem CID 162317440) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate.

Molecular Properties

Compound NameN-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
PubChem CID162317440
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC NameN-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
SMILESCn1cc(-c2cc(NS(C)=O)ccc2Cl)c2ccccc2c1=O.O
InChIInChI=1S/C17H15ClN2O2S.H2O/c1-20-10-15(12-5-3-4-6-13(12)17(20)21)14-9-11(19-23(2)22)7-8-16(14)18;/h3-10,19H,1-2H3;1H2
InChIKeyVAMMFMWGZSTSSA-UHFFFAOYSA-N
XLogP2.74
TPSA82.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
The IUPAC name of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate (CID 162317440) is N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate.
What is the SMILES notation for N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
The canonical SMILES for N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate is Cn1cc(-c2cc(NS(C)=O)ccc2Cl)c2ccccc2c1=O.O.
What is the InChIKey of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
The InChIKey is VAMMFMWGZSTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S.H2O/c1-20-10-15(12-5-3-4-6-13(12)17(20)21)14-9-11(19-23(2)22)7-8-16(14)18;/h3-10,19H,1-2H3;1H2.
What are the key properties of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate?
N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate has a molecular weight of 364.85 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate is sourced from PubChem (CID 162317440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).