3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone

C22H25FN2O3S — CID 110875909

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-2-16-7-9-20(10-8-16)29(27,28)25-15-19(23)13-21(25)22(26)24-12-11-17-5-3-4-6-18(17)14-24/h3-10,19,21H,2,11-15H2,1H3/t19-,21-/m0/s1
InChIKeyXDWYBWVCKKOWKS-FPOVZHCZSA-N
MW416.52 g/mol
LogP2.93
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone (PubChem CID 110875909) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone
PubChem CID110875909
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-2-16-7-9-20(10-8-16)29(27,28)25-15-19(23)13-21(25)22(26)24-12-11-17-5-3-4-6-18(17)14-24/h3-10,19,21H,2,11-15H2,1H3/t19-,21-/m0/s1
InChIKeyXDWYBWVCKKOWKS-FPOVZHCZSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone with MolForge

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Related Compounds

(R)-Pfi-2
CID 71300326
[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-morpholin-4-yl-methanone
CID 3136118
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4789251
PFI-2 hydrochloride
CID 78243738
8-fluoro-N-[1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 101043078
(10aS)-2-[(4-methylphenyl)sulfonyl]-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione
CID 7619145
Azepan-1-yl-[2-(4-fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647346
(1,3-Dihydro-isoindol-2-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
CID 648766
[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-piperidin-1-yl-methanone
CID 652247
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
CID 1007787
4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-N-ethylbenzenesulfonamide
CID 2225799
N-(tert-butyl)-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2898020

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone (CID 110875909) is 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone is CCc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone?
The InChIKey is XDWYBWVCKKOWKS-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-2-16-7-9-20(10-8-16)29(27,28)25-15-19(23)13-21(25)22(26)24-12-11-17-5-3-4-6-18(17)14-24/h3-10,19,21H,2,11-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone has a molecular weight of 416.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(2S,4S)-1-(4-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanone is sourced from PubChem (CID 110875909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).