2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

C21H19FN2O2S — CID 110400673

IUPAC2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C21H19FN2O2S/c1-15-14-18(22)6-7-20(15)27(25,26)24-13-10-16-4-2-3-5-19(16)21(24)17-8-11-23-12-9-17/h2-9,11-12,14,21H,10,13H2,1H3
InChIKeyUFHOHLSZXWOIAB-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.87
Rot. Bonds3

About 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 110400673) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
PubChem CID110400673
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C21H19FN2O2S/c1-15-14-18(22)6-7-20(15)27(25,26)24-13-10-16-4-2-3-5-19(16)21(24)17-8-11-23-12-9-17/h2-9,11-12,14,21H,10,13H2,1H3
InChIKeyUFHOHLSZXWOIAB-UHFFFAOYSA-N
XLogP3.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400677
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 110661445
2-(2,4-difluorophenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994353
(1S)-2-(5-methylthiophen-2-yl)sulfonyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 146096119
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
3-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622236
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
3-(3-chlorophenyl)-4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-2-one
CID 110656903
methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42942224
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 110709179
1-pyridin-4-yl-2-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 4737470

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline (CID 110400673) is 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline is Cc1cc(F)ccc1S(=O)(=O)N1CCc2ccccc2C1c1ccncc1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is UFHOHLSZXWOIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-15-14-18(22)6-7-20(15)27(25,26)24-13-10-16-4-2-3-5-19(16)21(24)17-8-11-23-12-9-17/h2-9,11-12,14,21H,10,13H2,1H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 382.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110400673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).