3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one

C26H23NO3S — CID 132538292

IUPAC3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@@H]1c2ccccc2C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23NO3S/c1-18-13-15-23(16-14-18)31(29,30)27-25(21-9-5-4-6-10-21)17-22-11-7-8-12-24(22)26(27)19(2)20(3)28/h4-17,26H,2H2,1,3H3/t26-/m1/s1
InChIKeySFPMWYMINAJGPJ-AREMUKBSSA-N
MW429.54 g/mol
LogP5.38
Rot. Bonds5

About 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one

3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one (PubChem CID 132538292) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
PubChem CID132538292
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@@H]1c2ccccc2C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23NO3S/c1-18-13-15-23(16-14-18)31(29,30)27-25(21-9-5-4-6-10-21)17-22-11-7-8-12-24(22)26(27)19(2)20(3)28/h4-17,26H,2H2,1,3H3/t26-/m1/s1
InChIKeySFPMWYMINAJGPJ-AREMUKBSSA-N
XLogP5.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
CID 132538300
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
CID 102455356
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
CID 155934670
ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030
ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53230920
methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate
CID 102266899
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine
CID 134906244
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one?
The IUPAC name of 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one (CID 132538292) is 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one.
What is the SMILES notation for 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one?
The canonical SMILES for 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one is C=C(C(C)=O)[C@@H]1c2ccccc2C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one?
The InChIKey is SFPMWYMINAJGPJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-18-13-15-23(16-14-18)31(29,30)27-25(21-9-5-4-6-10-21)17-22-11-7-8-12-24(22)26(27)19(2)20(3)28/h4-17,26H,2H2,1,3H3/t26-/m1/s1.
What are the key properties of 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one?
3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one has a molecular weight of 429.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one is sourced from PubChem (CID 132538292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).