1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide

C20H23ClN2O3S — CID 16943973

IUPAC1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C20H23ClN2O3S/c1-14(2)20(24)23-10-9-16-5-8-19(11-17(16)12-23)22-27(25,26)13-15-3-6-18(21)7-4-15/h3-8,11,14,22H,9-10,12-13H2,1-2H3
InChIKeyJLTVUESGRMSEKT-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide

1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide (PubChem CID 16943973) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
PubChem CID16943973
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C20H23ClN2O3S/c1-14(2)20(24)23-10-9-16-5-8-19(11-17(16)12-23)22-27(25,26)13-15-3-6-18(21)7-4-15/h3-8,11,14,22H,9-10,12-13H2,1-2H3
InChIKeyJLTVUESGRMSEKT-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide (CID 16943973) is 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The InChIKey is JLTVUESGRMSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-14(2)20(24)23-10-9-16-5-8-19(11-17(16)12-23)22-27(25,26)13-15-3-6-18(21)7-4-15/h3-8,11,14,22H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide has a molecular weight of 406.94 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 16943973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).