2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline

C21H26N2O2S — CID 3628584

IUPAC2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC3c4ccccc4CCN3C2C(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)21-22-13-12-17-6-4-5-7-19(17)20(22)14-23(21)26(24,25)18-10-8-16(3)9-11-18/h4-11,15,20-21H,12-14H2,1-3H3
InChIKeyMHMRVWRMLNTTDY-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.58
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline

2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline (PubChem CID 3628584) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
PubChem CID3628584
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC3c4ccccc4CCN3C2C(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)21-22-13-12-17-6-4-5-7-19(17)20(22)14-23(21)26(24,25)18-10-8-16(3)9-11-18/h4-11,15,20-21H,12-14H2,1-3H3
InChIKeyMHMRVWRMLNTTDY-UHFFFAOYSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-3-phenyl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 3652033
(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline
CID 10647057
(3R,10bR)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 92699000
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 54754253
4-methyl-1-(4-methylphenyl)sulfonyl-3-methylsulfonyl-2-propan-2-ylimidazolidine
CID 17371171
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline (CID 3628584) is 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline is Cc1ccc(S(=O)(=O)N2CC3c4ccccc4CCN3C2C(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
The InChIKey is MHMRVWRMLNTTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(2)21-22-13-12-17-6-4-5-7-19(17)20(22)14-23(21)26(24,25)18-10-8-16(3)9-11-18/h4-11,15,20-21H,12-14H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline has a molecular weight of 370.52 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline is sourced from PubChem (CID 3628584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).