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

C18H21NO2S — CID 110750687

IUPAC3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2Cc3ccccc3CC2C)c1
InChIInChI=1S/C18H21NO2S/c1-14-6-5-7-16(10-14)13-22(20,21)19-12-18-9-4-3-8-17(18)11-15(19)2/h3-10,15H,11-13H2,1-2H3
InChIKeyFQTYGAPEAYXBOG-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.27
Rot. Bonds3

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

3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 110750687) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID110750687
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2Cc3ccccc3CC2C)c1
InChIInChI=1S/C18H21NO2S/c1-14-6-5-7-16(10-14)13-22(20,21)19-12-18-9-4-3-8-17(18)11-15(19)2/h3-10,15H,11-13H2,1-2H3
InChIKeyFQTYGAPEAYXBOG-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750689
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750686
3,5-dimethyl-4-[(3-methylphenyl)methylsulfonyl]morpholine
CID 110292405
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153655
5-methyl-4-[(3-methylphenyl)methylsulfonyl]-2-phenylmorpholine
CID 110369412
2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine
CID 90833014
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 141177938
2-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroindole
CID 22199925

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 110750687) is 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is Cc1cccc(CS(=O)(=O)N2Cc3ccccc3CC2C)c1.
What is the InChIKey of 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FQTYGAPEAYXBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-6-5-7-16(10-14)13-22(20,21)19-12-18-9-4-3-8-17(18)11-15(19)2/h3-10,15H,11-13H2,1-2H3.
What are the key properties of 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 315.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110750687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).