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

C20H21FN2O3S — CID 110876065

IUPAC[(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21FN2O3S/c21-17-12-19(23(14-17)27(25,26)18-8-2-1-3-9-18)20(24)22-11-10-15-6-4-5-7-16(15)13-22/h1-9,17,19H,10-14H2/t17-,19-/m0/s1
InChIKeyYSZVWNSAGYPFLC-HKUYNNGSSA-N
MW388.46 g/mol
LogP2.37
Rot. Bonds3

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

[(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 110876065) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID110876065
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name[(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21FN2O3S/c21-17-12-19(23(14-17)27(25,26)18-8-2-1-3-9-18)20(24)22-11-10-15-6-4-5-7-16(15)13-22/h1-9,17,19H,10-14H2/t17-,19-/m0/s1
InChIKeyYSZVWNSAGYPFLC-HKUYNNGSSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-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
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 2-fluoro-benzylamide
CID 18144558
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(S)-4-phenyl-1-(3-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-2(1H)-yl)butan-1-one
CID 44358443
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
[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-piperidin-1-yl-methanone
CID 652247

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 110876065) is [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YSZVWNSAGYPFLC-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-17-12-19(23(14-17)27(25,26)18-8-2-1-3-9-18)20(24)22-11-10-15-6-4-5-7-16(15)13-22/h1-9,17,19H,10-14H2/t17-,19-/m0/s1.
What are the key properties of [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 388.46 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(benzenesulfonyl)-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 110876065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).