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

C26H23NO2S — CID 102289711

IUPAC3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3c(cc(-c4ccccc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H23NO2S/c1-19-11-13-22(14-12-19)30(28,29)27-16-15-23-21(18-27)17-26(20-7-3-2-4-8-20)25-10-6-5-9-24(23)25/h2-14,17H,15-16,18H2,1H3
InChIKeyPGMIULSKNWQMTH-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.56
Rot. Bonds3

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

3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline (PubChem CID 102289711) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
PubChem CID102289711
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3c(cc(-c4ccccc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H23NO2S/c1-19-11-13-22(14-12-19)30(28,29)27-16-15-23-21(18-27)17-26(20-7-3-2-4-8-20)25-10-6-5-9-24(23)25/h2-14,17H,15-16,18H2,1H3
InChIKeyPGMIULSKNWQMTH-UHFFFAOYSA-N
XLogP5.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
CID 138964199
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline (CID 102289711) is 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3c(cc(-c4ccccc4)c4ccccc34)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline?
The InChIKey is PGMIULSKNWQMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-19-11-13-22(14-12-19)30(28,29)27-16-15-23-21(18-27)17-26(20-7-3-2-4-8-20)25-10-6-5-9-24(23)25/h2-14,17H,15-16,18H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline?
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline has a molecular weight of 413.54 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 102289711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).