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

C23H21ClN2O3S — CID 16944329

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide
SMILESO=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1
InChIInChI=1S/C23H21ClN2O3S/c24-22-9-5-4-8-19(22)16-30(28,29)25-21-11-10-17-12-13-26(15-20(17)14-21)23(27)18-6-2-1-3-7-18/h1-11,14,25H,12-13,15-16H2
InChIKeyNZMYBKKBZFRUTR-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.48
Rot. Bonds5

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

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide (PubChem CID 16944329) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide
PubChem CID16944329
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide
SMILESO=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1
InChIInChI=1S/C23H21ClN2O3S/c24-22-9-5-4-8-19(22)16-30(28,29)25-21-11-10-17-12-13-26(15-20(17)14-21)23(27)18-6-2-1-3-7-18/h1-11,14,25H,12-13,15-16H2
InChIKeyNZMYBKKBZFRUTR-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide (CID 16944329) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide is O=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide?
The InChIKey is NZMYBKKBZFRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c24-22-9-5-4-8-19(22)16-30(28,29)25-21-11-10-17-12-13-26(15-20(17)14-21)23(27)18-6-2-1-3-7-18/h1-11,14,25H,12-13,15-16H2.
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide is sourced from PubChem (CID 16944329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).