3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C21H23FN2O3S — CID 171141797

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-15-6-8-19(9-7-15)28(26,27)24-14-18(22)12-20(24)21(25)23-11-10-16-4-2-3-5-17(16)13-23/h2-9,18,20H,10-14H2,1H3
InChIKeyOATSTLODTDAMIV-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.68
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 171141797) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID171141797
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-15-6-8-19(9-7-15)28(26,27)24-14-18(22)12-20(24)21(25)23-11-10-16-4-2-3-5-17(16)13-23/h2-9,18,20H,10-14H2,1H3
InChIKeyOATSTLODTDAMIV-UHFFFAOYSA-N
XLogP2.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110876077
3,4-dihydro-1H-isoquinolin-2-yl-[(2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 6591452
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110876140
[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876154
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2321362
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 92751778
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
CID 15997169
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876130

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 171141797) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is OATSTLODTDAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-15-6-8-19(9-7-15)28(26,27)24-14-18(22)12-20(24)21(25)23-11-10-16-4-2-3-5-17(16)13-23/h2-9,18,20H,10-14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 402.49 g/mol, XLogP of 2.68, 3 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-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 171141797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).