4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline

C18H21NO2S — CID 110750626

IUPAC4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1CN(S(=O)(=O)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C18H21NO2S/c1-15-13-19(14-17-9-5-6-10-18(15)17)22(20,21)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyOJHLUDMOCHMGAJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.18
Rot. Bonds4

About 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline

4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 110750626) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID110750626
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1CN(S(=O)(=O)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C18H21NO2S/c1-15-13-19(14-17-9-5-6-10-18(15)17)22(20,21)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyOJHLUDMOCHMGAJ-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-phenylethylsulfonyl)pyrrolidine
CID 110749816
2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
CID 167771347
2-methyl-6-phenyl-4-(2-phenylethylsulfonyl)morpholine
CID 47958840
(2R)-2-methyl-4-(2-phenylethylsulfonyl)morpholine
CID 51710241
N-[1-(2-phenylethylsulfonyl)azetidin-3-yl]pyrimidin-2-amine
CID 121187620
(3S,4R)-4-phenyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120766936
3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid
CID 146137559
1-(2-phenylethylsulfonyl)piperidin-4-amine;hydrochloride
CID 119959095
1-[1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627597
3-ethyl-1-(2-phenylethylsulfonyl)piperidin-4-amine
CID 81457446
4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870723
3-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)azetidine
CID 72718921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 110750626) is 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline is CC1CN(S(=O)(=O)CCc2ccccc2)Cc2ccccc21.
What is the InChIKey of 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is OJHLUDMOCHMGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-15-13-19(14-17-9-5-6-10-18(15)17)22(20,21)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 315.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110750626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).