4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide

C17H18Cl2N2O2S2 — CID 138593305

IUPAC4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
SMILESCSNS(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C17H18Cl2N2O2S2/c1-21-9-15(14-7-12(18)8-17(19)16(14)10-21)11-3-5-13(6-4-11)25(22,23)20-24-2/h3-8,15,20H,9-10H2,1-2H3
InChIKeyIWGNOJHWGYGGOV-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.13
Rot. Bonds4

About 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide

4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide (PubChem CID 138593305) has the molecular formula C17H18Cl2N2O2S2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
PubChem CID138593305
Molecular FormulaC17H18Cl2N2O2S2
Molecular Weight417.38 g/mol
Exact Mass416.02
IUPAC Name4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
SMILESCSNS(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C17H18Cl2N2O2S2/c1-21-9-15(14-7-12(18)8-17(19)16(14)10-21)11-3-5-13(6-4-11)25(22,23)20-24-2/h3-8,15,20H,9-10H2,1-2H3
InChIKeyIWGNOJHWGYGGOV-UHFFFAOYSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide?
The IUPAC name of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide (CID 138593305) is 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide?
The canonical SMILES for 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide is CSNS(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide?
The InChIKey is IWGNOJHWGYGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2S2/c1-21-9-15(14-7-12(18)8-17(19)16(14)10-21)11-3-5-13(6-4-11)25(22,23)20-24-2/h3-8,15,20H,9-10H2,1-2H3.
What are the key properties of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide?
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide has a molecular weight of 417.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 138593305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).