2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

C22H22N2O2S — CID 110400681

IUPAC2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2CCc3ccccc3C2c2ccncc2)c1
InChIInChI=1S/C22H22N2O2S/c1-17-5-4-6-18(15-17)16-27(25,26)24-14-11-19-7-2-3-8-21(19)22(24)20-9-12-23-13-10-20/h2-10,12-13,15,22H,11,14,16H2,1H3
InChIKeyXOQAVGMXHASXLU-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 110400681) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
PubChem CID110400681
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2CCc3ccccc3C2c2ccncc2)c1
InChIInChI=1S/C22H22N2O2S/c1-17-5-4-6-18(15-17)16-27(25,26)24-14-11-19-7-2-3-8-21(19)22(24)20-9-12-23-13-10-20/h2-10,12-13,15,22H,11,14,16H2,1H3
InChIKeyXOQAVGMXHASXLU-UHFFFAOYSA-N
XLogP3.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 134294091
2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400673
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one
CID 110657643
2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 110661445
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400677
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258653
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153655
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline (CID 110400681) is 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline is Cc1cccc(CS(=O)(=O)N2CCc3ccccc3C2c2ccncc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XOQAVGMXHASXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-17-5-4-6-18(15-17)16-27(25,26)24-14-11-19-7-2-3-8-21(19)22(24)20-9-12-23-13-10-20/h2-10,12-13,15,22H,11,14,16H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 378.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110400681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).