N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane

C19H23Cl2IN2O2S — CID 158219395

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
SMILESCCS(=O)(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CI
InChIInChI=1S/C18H20Cl2N2O2S.CH3I/c1-3-25(23,24)21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20;1-2/h4-9,16,21H,3,10-11H2,1-2H3;1H3
InChIKeyGDBDYRBLVUYDMW-UHFFFAOYSA-N
MW541.28 g/mol
LogP5.38
Rot. Bonds4

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane (PubChem CID 158219395) has the molecular formula C19H23Cl2IN2O2S and a molecular weight of 541.28 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
PubChem CID158219395
Molecular FormulaC19H23Cl2IN2O2S
Molecular Weight541.28 g/mol
Exact Mass539.99
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
SMILESCCS(=O)(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CI
InChIInChI=1S/C18H20Cl2N2O2S.CH3I/c1-3-25(23,24)21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20;1-2/h4-9,16,21H,3,10-11H2,1-2H3;1H3
InChIKeyGDBDYRBLVUYDMW-UHFFFAOYSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
6,8-dichloro-4-[4-[[2-[(hydroxyamino)-methylphosphoryl]ethylideneamino]sulfonylamino]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 91366058
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione
CID 143202425
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 20806516
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923
4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
CID 70912751

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane (CID 158219395) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane is CCS(=O)(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.CI.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane?
The InChIKey is GDBDYRBLVUYDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2S.CH3I/c1-3-25(23,24)21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20;1-2/h4-9,16,21H,3,10-11H2,1-2H3;1H3.
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane has a molecular weight of 541.28 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane is sourced from PubChem (CID 158219395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).