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

C18H19FN2O3S — CID 16943781

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H19FN2O3S/c1-13(22)21-9-8-15-4-7-18(10-16(15)11-21)20-25(23,24)12-14-2-5-17(19)6-3-14/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyUBAITMIOIXHNMK-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.67
Rot. Bonds4

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

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 16943781) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
PubChem CID16943781
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H19FN2O3S/c1-13(22)21-9-8-15-4-7-18(10-16(15)11-21)20-25(23,24)12-14-2-5-17(19)6-3-14/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyUBAITMIOIXHNMK-UHFFFAOYSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide (CID 16943781) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide is CC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is UBAITMIOIXHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-13(22)21-9-8-15-4-7-18(10-16(15)11-21)20-25(23,24)12-14-2-5-17(19)6-3-14/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 362.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 16943781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).