2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C19H23NO2S — CID 3839722

IUPAC2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C19H23NO2S/c1-13-11-14(2)16(4)19(15(13)3)23(21,22)20-10-9-17-7-5-6-8-18(17)12-20/h5-8,11H,9-10,12H2,1-4H3
InChIKeyMBFXSGVSONPSJD-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.67
Rot. Bonds2

About 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 3839722) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID3839722
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C19H23NO2S/c1-13-11-14(2)16(4)19(15(13)3)23(21,22)20-10-9-17-7-5-6-8-18(17)12-20/h5-8,11H,9-10,12H2,1-4H3
InChIKeyMBFXSGVSONPSJD-UHFFFAOYSA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 3839722) is 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ccccc3C2)c1C.
What is the InChIKey of 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MBFXSGVSONPSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13-11-14(2)16(4)19(15(13)3)23(21,22)20-10-9-17-7-5-6-8-18(17)12-20/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 329.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3839722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).