1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C22H20BrNO2S — CID 134946215

IUPAC1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cccc(Br)c2)cc1
InChIInChI=1S/C22H20BrNO2S/c1-16-9-11-20(12-10-16)27(25,26)24-14-13-17-5-2-3-8-21(17)22(24)18-6-4-7-19(23)15-18/h2-12,15,22H,13-14H2,1H3
InChIKeyCVKKJRSYMYJCBA-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.09
Rot. Bonds3

About 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 134946215) has the molecular formula C22H20BrNO2S and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID134946215
Molecular FormulaC22H20BrNO2S
Molecular Weight442.38 g/mol
Exact Mass441.04
IUPAC Name1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cccc(Br)c2)cc1
InChIInChI=1S/C22H20BrNO2S/c1-16-9-11-20(12-10-16)27(25,26)24-14-13-17-5-2-3-8-21(17)22(24)18-6-4-7-19(23)15-18/h2-12,15,22H,13-14H2,1H3
InChIKeyCVKKJRSYMYJCBA-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 12783228
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
(2R,4R)-4-bromo-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 44425733
2-(4-methylphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 24218905
(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 60166815
1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139247533
1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139247534

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 134946215) is 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CVKKJRSYMYJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO2S/c1-16-9-11-20(12-10-16)27(25,26)24-14-13-17-5-2-3-8-21(17)22(24)18-6-4-7-19(23)15-18/h2-12,15,22H,13-14H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 442.38 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134946215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).