6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline

C29H29NO3S — CID 102289714

IUPAC6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
SMILESCOc1cc(C)c(-c2cc3c(c4ccccc24)CCN(S(=O)(=O)c2ccc(C)cc2)C3)c(C)c1
InChIInChI=1S/C29H29NO3S/c1-19-9-11-24(12-10-19)34(31,32)30-14-13-25-22(18-30)17-28(27-8-6-5-7-26(25)27)29-20(2)15-23(33-4)16-21(29)3/h5-12,15-17H,13-14,18H2,1-4H3
InChIKeyAFTFMZOBBUMNGB-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.19
Rot. Bonds4

About 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline

6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline (PubChem CID 102289714) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
PubChem CID102289714
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
SMILESCOc1cc(C)c(-c2cc3c(c4ccccc24)CCN(S(=O)(=O)c2ccc(C)cc2)C3)c(C)c1
InChIInChI=1S/C29H29NO3S/c1-19-9-11-24(12-10-19)34(31,32)30-14-13-25-22(18-30)17-28(27-8-6-5-7-26(25)27)29-20(2)15-23(33-4)16-21(29)3/h5-12,15-17H,13-14,18H2,1-4H3
InChIKeyAFTFMZOBBUMNGB-UHFFFAOYSA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline with MolForge

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Related Compounds

3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
5-(4-methoxy-2,6-dimethylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 101418366
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
CID 101430966
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline?
The IUPAC name of 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline (CID 102289714) is 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline?
The canonical SMILES for 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline is COc1cc(C)c(-c2cc3c(c4ccccc24)CCN(S(=O)(=O)c2ccc(C)cc2)C3)c(C)c1.
What is the InChIKey of 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline?
The InChIKey is AFTFMZOBBUMNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c1-19-9-11-24(12-10-19)34(31,32)30-14-13-25-22(18-30)17-28(27-8-6-5-7-26(25)27)29-20(2)15-23(33-4)16-21(29)3/h5-12,15-17H,13-14,18H2,1-4H3.
What are the key properties of 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline?
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline has a molecular weight of 471.62 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 102289714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).