2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C19H21ClN2O3S — CID 16931031

IUPAC2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-2-11-26(24,25)22-10-9-14-7-8-16(12-15(14)13-22)21-19(23)17-5-3-4-6-18(17)20/h3-8,12H,2,9-11,13H2,1H3,(H,21,23)
InChIKeyLKFUMEGEQKXUTP-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.69
Rot. Bonds5

About 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16931031) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16931031
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-2-11-26(24,25)22-10-9-14-7-8-16(12-15(14)13-22)21-19(23)17-5-3-4-6-18(17)20/h3-8,12H,2,9-11,13H2,1H3,(H,21,23)
InChIKeyLKFUMEGEQKXUTP-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16931031) is 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1.
What is the InChIKey of 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is LKFUMEGEQKXUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-2-11-26(24,25)22-10-9-14-7-8-16(12-15(14)13-22)21-19(23)17-5-3-4-6-18(17)20/h3-8,12H,2,9-11,13H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 392.91 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16931031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).