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

C19H21FN2O3S — CID 16931007

IUPAC3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-2-10-26(24,25)22-9-8-14-6-7-18(12-16(14)13-22)21-19(23)15-4-3-5-17(20)11-15/h3-7,11-12H,2,8-10,13H2,1H3,(H,21,23)
InChIKeyPDBNXULXZAUHCD-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.18
Rot. Bonds5

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

3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16931007) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16931007
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-2-10-26(24,25)22-9-8-14-6-7-18(12-16(14)13-22)21-19(23)15-4-3-5-17(20)11-15/h3-7,11-12H,2,8-10,13H2,1H3,(H,21,23)
InChIKeyPDBNXULXZAUHCD-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluorobenzamide
CID 27656132
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 16930983

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16931007) is 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc(F)c3)cc2C1.
What is the InChIKey of 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is PDBNXULXZAUHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-2-10-26(24,25)22-9-8-14-6-7-18(12-16(14)13-22)21-19(23)15-4-3-5-17(20)11-15/h3-7,11-12H,2,8-10,13H2,1H3,(H,21,23).
What are the key properties of 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 376.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16931007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).