(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline

C23H25NO2S — CID 177452205

IUPAC(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC=C3C=C[C@@H](c4ccccc4)C[C@]3(C)C2)cc1
InChIInChI=1S/C23H25NO2S/c1-18-8-12-22(13-9-18)27(25,26)24-15-14-21-11-10-20(16-23(21,2)17-24)19-6-4-3-5-7-19/h3-14,20H,15-17H2,1-2H3/t20-,23-/m1/s1
InChIKeyAPZKENYBVWVYLQ-NFBKMPQASA-N
MW379.53 g/mol
LogP4.68
Rot. Bonds3

About (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline

(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline (PubChem CID 177452205) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline
PubChem CID177452205
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC=C3C=C[C@@H](c4ccccc4)C[C@]3(C)C2)cc1
InChIInChI=1S/C23H25NO2S/c1-18-8-12-22(13-9-18)27(25,26)24-15-14-21-11-10-20(16-23(21,2)17-24)19-6-4-3-5-7-19/h3-14,20H,15-17H2,1-2H3/t20-,23-/m1/s1
InChIKeyAPZKENYBVWVYLQ-NFBKMPQASA-N
XLogP4.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline 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,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
CID 135054485
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline?
The IUPAC name of (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline (CID 177452205) is (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline.
What is the SMILES notation for (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline?
The canonical SMILES for (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline is Cc1ccc(S(=O)(=O)N2CC=C3C=C[C@@H](c4ccccc4)C[C@]3(C)C2)cc1.
What is the InChIKey of (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline?
The InChIKey is APZKENYBVWVYLQ-NFBKMPQASA-N. The full InChI is InChI=1S/C23H25NO2S/c1-18-8-12-22(13-9-18)27(25,26)24-15-14-21-11-10-20(16-23(21,2)17-24)19-6-4-3-5-7-19/h3-14,20H,15-17H2,1-2H3/t20-,23-/m1/s1.
What are the key properties of (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline?
(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline has a molecular weight of 379.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 177452205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).