2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C18H18F3NO2S — CID 134848066

IUPAC2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C(CC(F)(F)F)C2)cc1
InChIInChI=1S/C18H18F3NO2S/c1-13-6-8-16(9-7-13)25(23,24)22-11-14-4-2-3-5-17(14)15(12-22)10-18(19,20)21/h2-9,15H,10-12H2,1H3
InChIKeyMZIIMGHHSZLTMA-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.24
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 134848066) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID134848066
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C(CC(F)(F)F)C2)cc1
InChIInChI=1S/C18H18F3NO2S/c1-13-6-8-16(9-7-13)25(23,24)22-11-14-4-2-3-5-17(14)15(12-22)10-18(19,20)21/h2-9,15H,10-12H2,1H3
InChIKeyMZIIMGHHSZLTMA-UHFFFAOYSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
2-[(4-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753515
5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]
CID 2729788
2-[(2-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 863777
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 3839722
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 11674602
(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307731
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]benzenesulfonamide
CID 23111951
N-benzyl-N-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 51031036
N-benzyl-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 71720085

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 134848066) is 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C(CC(F)(F)F)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MZIIMGHHSZLTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-13-6-8-16(9-7-13)25(23,24)22-11-14-4-2-3-5-17(14)15(12-22)10-18(19,20)21/h2-9,15H,10-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134848066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).