(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline

C24H23NO2S — CID 166448631

IUPAC(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3[C@@H]3c4ccccc4[C@@H](C)[C@@H]32)cc1
InChIInChI=1S/C24H23NO2S/c1-16-11-13-19(14-12-16)28(26,27)25-15-18-7-3-4-9-21(18)23-22-10-6-5-8-20(22)17(2)24(23)25/h3-14,17,23-24H,15H2,1-2H3/t17-,23-,24+/m1/s1
InChIKeyDFCHOMJITLJORH-VEYWIMSWSA-N
MW389.52 g/mol
LogP4.82
Rot. Bonds2

About (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline

(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline (PubChem CID 166448631) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline.

Molecular Properties

Compound Name(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline
PubChem CID166448631
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3[C@@H]3c4ccccc4[C@@H](C)[C@@H]32)cc1
InChIInChI=1S/C24H23NO2S/c1-16-11-13-19(14-12-16)28(26,27)25-15-18-7-3-4-9-21(18)23-22-10-6-5-8-20(22)17(2)24(23)25/h3-14,17,23-24H,15H2,1-2H3/t17-,23-,24+/m1/s1
InChIKeyDFCHOMJITLJORH-VEYWIMSWSA-N
XLogP4.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline with MolForge

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Related Compounds

(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
CID 132606613
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 135021505
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 3628584
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371

Frequently Asked Questions

What is the IUPAC name of (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline?
The IUPAC name of (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline (CID 166448631) is (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline.
What is the SMILES notation for (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline?
The canonical SMILES for (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline is Cc1ccc(S(=O)(=O)N2Cc3ccccc3[C@@H]3c4ccccc4[C@@H](C)[C@@H]32)cc1.
What is the InChIKey of (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline?
The InChIKey is DFCHOMJITLJORH-VEYWIMSWSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-16-11-13-19(14-12-16)28(26,27)25-15-18-7-3-4-9-21(18)23-22-10-6-5-8-20(22)17(2)24(23)25/h3-14,17,23-24H,15H2,1-2H3/t17-,23-,24+/m1/s1.
What are the key properties of (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline?
(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline has a molecular weight of 389.52 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline is sourced from PubChem (CID 166448631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).