3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide

C18H19FN2O3S — CID 110342779

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
SMILESO=C(CCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S/c19-16-5-7-17(8-6-16)20-18(22)10-12-25(23,24)21-11-9-14-3-1-2-4-15(14)13-21/h1-8H,9-13H2,(H,20,22)
InChIKeyLIMIRYGSHICMMX-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.54
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide (PubChem CID 110342779) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
PubChem CID110342779
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
SMILESO=C(CCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S/c19-16-5-7-17(8-6-16)20-18(22)10-12-25(23,24)21-11-9-14-3-1-2-4-15(14)13-21/h1-8H,9-13H2,(H,20,22)
InChIKeyLIMIRYGSHICMMX-UHFFFAOYSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3,5-dimethylphenyl)propanamide
CID 110342768
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide
CID 110342760
N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342798
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342802
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 110342745
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
CID 27377357
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2,6-difluorobenzamide
CID 16809508
N-(4-chlorophenyl)-3-(2,3-dihydroindol-1-ylsulfonyl)propanamide
CID 110343101
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
3-morpholin-4-ylsulfonyl-N-phenylpropanamide
CID 60667161
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide (CID 110342779) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide is O=C(CCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide?
The InChIKey is LIMIRYGSHICMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-16-5-7-17(8-6-16)20-18(22)10-12-25(23,24)21-11-9-14-3-1-2-4-15(14)13-21/h1-8H,9-13H2,(H,20,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide has a molecular weight of 362.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 110342779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).