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

C25H27NO3S — CID 134414747

IUPAC6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2ccc3c(c2)CCN(S(=O)(=O)c2c(C)cc(C)cc2C)C3)cc1
InChIInChI=1S/C25H27NO3S/c1-17-13-18(2)25(19(3)14-17)30(27,28)26-12-11-22-15-21(5-6-23(22)16-26)20-7-9-24(29-4)10-8-20/h5-10,13-15H,11-12,16H2,1-4H3
InChIKeyGVIRXZIPFKZGGD-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.03
Rot. Bonds4

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

6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 134414747) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID134414747
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2ccc3c(c2)CCN(S(=O)(=O)c2c(C)cc(C)cc2C)C3)cc1
InChIInChI=1S/C25H27NO3S/c1-17-13-18(2)25(19(3)14-17)30(27,28)26-12-11-22-15-21(5-6-23(22)16-26)20-7-9-24(29-4)10-8-20/h5-10,13-15H,11-12,16H2,1-4H3
InChIKeyGVIRXZIPFKZGGD-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 134414747) is 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(-c2ccc3c(c2)CCN(S(=O)(=O)c2c(C)cc(C)cc2C)C3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is GVIRXZIPFKZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-17-13-18(2)25(19(3)14-17)30(27,28)26-12-11-22-15-21(5-6-23(22)16-26)20-7-9-24(29-4)10-8-20/h5-10,13-15H,11-12,16H2,1-4H3.
What are the key properties of 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 421.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134414747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).