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

C19H21FN2O3S — CID 16943876

IUPAC1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-2-19(23)22-10-9-15-5-8-18(11-16(15)12-22)21-26(24,25)13-14-3-6-17(20)7-4-14/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyMHBRUZSLNGKOPP-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.06
Rot. Bonds5

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

1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (PubChem CID 16943876) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
PubChem CID16943876
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-2-19(23)22-10-9-15-5-8-18(11-16(15)12-22)21-26(24,25)13-14-3-6-17(20)7-4-14/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyMHBRUZSLNGKOPP-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16944328
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16926611
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
CID 16943886
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
CID 71806143
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 16926314
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926614
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
1-(4-methoxyphenyl)-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944165
1-(4-chlorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926141

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (CID 16943876) is 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The InChIKey is MHBRUZSLNGKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-2-19(23)22-10-9-15-5-8-18(11-16(15)12-22)21-26(24,25)13-14-3-6-17(20)7-4-14/h3-8,11,21H,2,9-10,12-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide has a molecular weight of 376.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 16943876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).