(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline

C24H29NO2S — CID 71601717

IUPAC(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
SMILESCCC[C@@H]1C2=C(c3ccccc3CC2)[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H29NO2S/c1-4-7-23-22-15-12-19-8-5-6-9-21(19)24(22)18(3)16-25(23)28(26,27)20-13-10-17(2)11-14-20/h5-6,8-11,13-14,18,23H,4,7,12,15-16H2,1-3H3/t18-,23+/m0/s1
InChIKeyGUNJBTAUAFIECV-FDDCHVKYSA-N
MW395.57 g/mol
LogP5.20
Rot. Bonds4

About (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline

(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline (PubChem CID 71601717) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
PubChem CID71601717
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
SMILESCCC[C@@H]1C2=C(c3ccccc3CC2)[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H29NO2S/c1-4-7-23-22-15-12-19-8-5-6-9-21(19)24(22)18(3)16-25(23)28(26,27)20-13-10-17(2)11-14-20/h5-6,8-11,13-14,18,23H,4,7,12,15-16H2,1-3H3/t18-,23+/m0/s1
InChIKeyGUNJBTAUAFIECV-FDDCHVKYSA-N
XLogP5.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 71658288
[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 135042913
3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole
CID 134854387
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
The IUPAC name of (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline (CID 71601717) is (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline is CCC[C@@H]1C2=C(c3ccccc3CC2)[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
The InChIKey is GUNJBTAUAFIECV-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-4-7-23-22-15-12-19-8-5-6-9-21(19)24(22)18(3)16-25(23)28(26,27)20-13-10-17(2)11-14-20/h5-6,8-11,13-14,18,23H,4,7,12,15-16H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline has a molecular weight of 395.57 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 71601717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).