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

C18H21NO2S — CID 110750686

IUPAC3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccccc1CS(=O)(=O)N1Cc2ccccc2CC1C
InChIInChI=1S/C18H21NO2S/c1-14-7-3-4-10-18(14)13-22(20,21)19-12-17-9-6-5-8-16(17)11-15(19)2/h3-10,15H,11-13H2,1-2H3
InChIKeyUEEWPLWNHKRMKQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.27
Rot. Bonds3

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

3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 110750686) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID110750686
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccccc1CS(=O)(=O)N1Cc2ccccc2CC1C
InChIInChI=1S/C18H21NO2S/c1-14-7-3-4-10-18(14)13-22(20,21)19-12-17-9-6-5-8-16(17)11-15(19)2/h3-10,15H,11-13H2,1-2H3
InChIKeyUEEWPLWNHKRMKQ-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

3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750689
2-cyclopropyl-1-[(2-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871847
2-methyl-4-[(2-methylphenyl)methylsulfonyl]-1-phenylpiperazine
CID 110658075
1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 110290431
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594
3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 166248639
(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine
CID 131978198
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110413068
4-[(2-methylphenyl)methylsulfonyl]morpholine-3-carboxamide
CID 136520750
3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]piperidin-4-amine
CID 120779763

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 110750686) is 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is Cc1ccccc1CS(=O)(=O)N1Cc2ccccc2CC1C.
What is the InChIKey of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is UEEWPLWNHKRMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-7-3-4-10-18(14)13-22(20,21)19-12-17-9-6-5-8-16(17)11-15(19)2/h3-10,15H,11-13H2,1-2H3.
What are the key properties of 3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
3-methyl-2-[(2-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-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110750686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).