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

C23H21FN2O3S — CID 16944328

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
SMILESO=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1
InChIInChI=1S/C23H21FN2O3S/c24-21-9-6-17(7-10-21)16-30(28,29)25-22-11-8-18-12-13-26(15-20(18)14-22)23(27)19-4-2-1-3-5-19/h1-11,14,25H,12-13,15-16H2
InChIKeyCBVQQEWXORUDNK-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.97
Rot. Bonds5

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

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 16944328) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
PubChem CID16944328
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
SMILESO=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1
InChIInChI=1S/C23H21FN2O3S/c24-21-9-6-17(7-10-21)16-30(28,29)25-22-11-8-18-12-13-26(15-20(18)14-22)23(27)19-4-2-1-3-5-19/h1-11,14,25H,12-13,15-16H2
InChIKeyCBVQQEWXORUDNK-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.97
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-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide (CID 16944328) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide is O=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is CBVQQEWXORUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-21-9-6-17(7-10-21)16-30(28,29)25-22-11-8-18-12-13-26(15-20(18)14-22)23(27)19-4-2-1-3-5-19/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-(4-fluorophenyl)methanesulfonamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 3.97, 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-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 16944328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).