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

C19H21ClN2O3S — CID 16943877

IUPAC1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-2-19(23)22-10-9-14-7-8-17(11-16(14)12-22)21-26(24,25)13-15-5-3-4-6-18(15)20/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyQAEXTGDGBBZTBP-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.58
Rot. Bonds5

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

1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (PubChem CID 16943877) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
PubChem CID16943877
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-2-19(23)22-10-9-14-7-8-17(11-16(14)12-22)21-26(24,25)13-15-5-3-4-6-18(15)20/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyQAEXTGDGBBZTBP-UHFFFAOYSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (CID 16943877) is 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1.
What is the InChIKey of 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The InChIKey is QAEXTGDGBBZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-2-19(23)22-10-9-14-7-8-17(11-16(14)12-22)21-26(24,25)13-15-5-3-4-6-18(15)20/h3-8,11,21H,2,9-10,12-13H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide has a molecular weight of 392.91 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 16943877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).