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

C18H22Cl2N4O2S — CID 68886429

IUPAC4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)NN(C)C)cc2)C1
InChIInChI=1S/C18H22Cl2N4O2S/c1-23(2)22-27(25,26)21-14-6-4-12(5-7-14)16-10-24(3)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21-22H,10-11H2,1-3H3
InChIKeyVZNJHGVSAULELT-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.29
Rot. Bonds5

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

4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline (PubChem CID 68886429) has the molecular formula C18H22Cl2N4O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline.

Molecular Properties

Compound Name4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
PubChem CID68886429
Molecular FormulaC18H22Cl2N4O2S
Molecular Weight429.37 g/mol
Exact Mass428.08
IUPAC Name4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)NN(C)C)cc2)C1
InChIInChI=1S/C18H22Cl2N4O2S/c1-23(2)22-27(25,26)21-14-6-4-12(5-7-14)16-10-24(3)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21-22H,10-11H2,1-3H3
InChIKeyVZNJHGVSAULELT-UHFFFAOYSA-N
XLogP3.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-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-(dimethylaminosulfamoyl)aniline?
The IUPAC name of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline (CID 68886429) is 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline.
What is the SMILES notation for 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline?
The canonical SMILES for 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)NN(C)C)cc2)C1.
What is the InChIKey of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline?
The InChIKey is VZNJHGVSAULELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2S/c1-23(2)22-27(25,26)21-14-6-4-12(5-7-14)16-10-24(3)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21-22H,10-11H2,1-3H3.
What are the key properties of 4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline?
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline has a molecular weight of 429.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 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-(dimethylaminosulfamoyl)aniline is sourced from PubChem (CID 68886429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).