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

C27H25NO3S — CID 132538300

IUPAC2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
SMILESC=C(C(=O)CC)[C@@H]1c2ccccc2C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H25NO3S/c1-4-26(29)20(3)27-24-13-9-8-12-22(24)18-25(21-10-6-5-7-11-21)28(27)32(30,31)23-16-14-19(2)15-17-23/h5-18,27H,3-4H2,1-2H3/t27-/m1/s1
InChIKeyRIGMOUQHABVBPP-HHHXNRCGSA-N
MW443.57 g/mol
LogP5.77
Rot. Bonds6

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

2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one (PubChem CID 132538300) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one.

Molecular Properties

Compound Name2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
PubChem CID132538300
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
SMILESC=C(C(=O)CC)[C@@H]1c2ccccc2C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H25NO3S/c1-4-26(29)20(3)27-24-13-9-8-12-22(24)18-25(21-10-6-5-7-11-21)28(27)32(30,31)23-16-14-19(2)15-17-23/h5-18,27H,3-4H2,1-2H3/t27-/m1/s1
InChIKeyRIGMOUQHABVBPP-HHHXNRCGSA-N
XLogP5.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.77
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

3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
CID 132538292
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
(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
CID 102455356
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
CID 155934670
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one?
The IUPAC name of 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one (CID 132538300) is 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one.
What is the SMILES notation for 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one?
The canonical SMILES for 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one is C=C(C(=O)CC)[C@@H]1c2ccccc2C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one?
The InChIKey is RIGMOUQHABVBPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-4-26(29)20(3)27-24-13-9-8-12-22(24)18-25(21-10-6-5-7-11-21)28(27)32(30,31)23-16-14-19(2)15-17-23/h5-18,27H,3-4H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one?
2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one has a molecular weight of 443.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one is sourced from PubChem (CID 132538300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).