6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C25H27NO3S2 — CID 134414725

IUPAC6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccc(S(C)=O)c4)ccc3C2)c(C)c1
InChIInChI=1S/C25H27NO3S2/c1-17-12-18(2)25(19(3)13-17)31(28,29)26-11-10-22-14-21(8-9-23(22)16-26)20-6-5-7-24(15-20)30(4)27/h5-9,12-15H,10-11,16H2,1-4H3
InChIKeyQGTUJKUTFZZXKE-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.76
Rot. Bonds4

About 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 134414725) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID134414725
Molecular FormulaC25H27NO3S2
Molecular Weight453.63 g/mol
Exact Mass453.14
IUPAC Name6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccc(S(C)=O)c4)ccc3C2)c(C)c1
InChIInChI=1S/C25H27NO3S2/c1-17-12-18(2)25(19(3)13-17)31(28,29)26-11-10-22-14-21(8-9-23(22)16-26)20-6-5-7-24(15-20)30(4)27/h5-9,12-15H,10-11,16H2,1-4H3
InChIKeyQGTUJKUTFZZXKE-UHFFFAOYSA-N
XLogP4.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 134414607
6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 134414747
6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 134414598
3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile
CID 134414612
1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-one
CID 82134022
5-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107326446
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline
CID 134414576
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 159270607

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 134414725) is 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccc(S(C)=O)c4)ccc3C2)c(C)c1.
What is the InChIKey of 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QGTUJKUTFZZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S2/c1-17-12-18(2)25(19(3)13-17)31(28,29)26-11-10-22-14-21(8-9-23(22)16-26)20-6-5-7-24(15-20)30(4)27/h5-9,12-15H,10-11,16H2,1-4H3.
What are the key properties of 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 453.63 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfinylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134414725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).