1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole

C28H24AlNO2S — CID 177405418

IUPAC1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole
SMILESC[Al]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H21NO2S.CH3.Al/c29-31(30,25-19-11-4-12-20-25)28-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22;;/h1-20,27H;1H3;/q-1;;+1
InChIKeyYLFCEQDHXJYMPZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.20
Rot. Bonds5

About 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole

1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole (PubChem CID 177405418) has the molecular formula C28H24AlNO2S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole
PubChem CID177405418
Molecular FormulaC28H24AlNO2S
Molecular Weight465.55 g/mol
Exact Mass465.13
IUPAC Name1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole
SMILESC[Al]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H21NO2S.CH3.Al/c29-31(30,25-19-11-4-12-20-25)28-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22;;/h1-20,27H;1H3;/q-1;;+1
InChIKeyYLFCEQDHXJYMPZ-UHFFFAOYSA-N
XLogP6.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-2-(benzenesulfonyl)-3-phenyloxaziridine
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1-(benzenesulfonyl)-2-phenylaziridine
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[1-(benzenesulfonyl)-2-phenyl-3-trimethylsilyl-2H-pyridin-5-yl]-trimethylsilane
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CID 19044688
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
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3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole?
The IUPAC name of 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole (CID 177405418) is 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole?
The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole is C[Al]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole?
The InChIKey is YLFCEQDHXJYMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S.CH3.Al/c29-31(30,25-19-11-4-12-20-25)28-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22;;/h1-20,27H;1H3;/q-1;;+1.
What are the key properties of 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole?
1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole has a molecular weight of 465.55 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole is sourced from PubChem (CID 177405418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).