2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

C22H21NO3S — CID 101487948

IUPAC2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-26-20-13-11-17(12-14-20)22-15-18-7-5-6-8-19(18)16-23(22)27(24,25)21-9-3-2-4-10-21/h2-14,22H,15-16H2,1H3
InChIKeyCIHBRHVGSPNLJP-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.18
Rot. Bonds4

About 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 101487948) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID101487948
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-26-20-13-11-17(12-14-20)22-15-18-7-5-6-8-19(18)16-23(22)27(24,25)21-9-3-2-4-10-21/h2-14,22H,15-16H2,1H3
InChIKeyCIHBRHVGSPNLJP-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 57422406
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
(3R,10bR)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 92699000
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 140958121
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (CID 101487948) is 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CIHBRHVGSPNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-26-20-13-11-17(12-14-20)22-15-18-7-5-6-8-19(18)16-23(22)27(24,25)21-9-3-2-4-10-21/h2-14,22H,15-16H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 379.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 101487948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).