3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C19H23NO3S — CID 102288199

IUPAC3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCC1Cc2cc(OC)ccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO3S/c1-4-17-11-16-12-18(23-3)8-7-15(16)13-20(17)24(21,22)19-9-5-14(2)6-10-19/h5-10,12,17H,4,11,13H2,1-3H3
InChIKeyDHMRTLZWJVGFRK-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.53
Rot. Bonds4

About 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 102288199) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID102288199
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCC1Cc2cc(OC)ccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO3S/c1-4-17-11-16-12-18(23-3)8-7-15(16)13-20(17)24(21,22)19-9-5-14(2)6-10-19/h5-10,12,17H,4,11,13H2,1-3H3
InChIKeyDHMRTLZWJVGFRK-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
CID 92596462
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
CID 10712674
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713
2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 139255934
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546
(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 139091569
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 102288199) is 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is CCC1Cc2cc(OC)ccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DHMRTLZWJVGFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-4-17-11-16-12-18(23-3)8-7-15(16)13-20(17)24(21,22)19-9-5-14(2)6-10-19/h5-10,12,17H,4,11,13H2,1-3H3.
What are the key properties of 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 345.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102288199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).