8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C18H18BrNO2S — CID 154708949

IUPAC8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)Cc2c(Br)cccc21
InChIInChI=1S/C18H18BrNO2S/c1-3-14-11-20(12-17-16(14)5-4-6-18(17)19)23(21,22)15-9-7-13(2)8-10-15/h3-10,14H,1,11-12H2,2H3
InChIKeyKRBRQBMEZYNORL-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.23
Rot. Bonds3

About 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 154708949) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID154708949
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC Name8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)Cc2c(Br)cccc21
InChIInChI=1S/C18H18BrNO2S/c1-3-14-11-20(12-17-16(14)5-4-6-18(17)19)23(21,22)15-9-7-13(2)8-10-15/h3-10,14H,1,11-12H2,2H3
InChIKeyKRBRQBMEZYNORL-UHFFFAOYSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-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

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
2-[(3,4-Dimethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 4067853
1-(3-Bromobenzyl)-4-(phenylsulfonyl)piperazine
CID 1122554
2-(4-Tert-butylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 701222
(1R,8S,10S)-3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718053
2-[(4-Bromophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 1105882
2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 3706434
3-[(E)-hex-1-enyl]-2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 5467212
2-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 134848066
4-bromo-N-(4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl)benzenesulfonamide
CID 71792833
4-Methylidene-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinoline
CID 101240458
8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 75440468

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 154708949) is 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)Cc2c(Br)cccc21.
What is the InChIKey of 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KRBRQBMEZYNORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c1-3-14-11-20(12-17-16(14)5-4-6-18(17)19)23(21,22)15-9-7-13(2)8-10-15/h3-10,14H,1,11-12H2,2H3.
What are the key properties of 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 392.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-ethenyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154708949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).