1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole

C29H25NO2SSe2 — CID 122400645

IUPAC1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2CC([Se]c3ccccc3)=C([Se]c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H25NO2SSe2/c1-22-17-19-24(20-18-22)33(31,32)30-21-27(34-25-13-7-3-8-14-25)29(35-26-15-9-4-10-16-26)28(30)23-11-5-2-6-12-23/h2-20,28H,21H2,1H3
InChIKeyYGHZITUWCMNENE-UHFFFAOYSA-N
MW609.51 g/mol
LogP4.01
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole

1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole (PubChem CID 122400645) has the molecular formula C29H25NO2SSe2 and a molecular weight of 609.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole
PubChem CID122400645
Molecular FormulaC29H25NO2SSe2
Molecular Weight609.51 g/mol
Exact Mass610.99
IUPAC Name1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2CC([Se]c3ccccc3)=C([Se]c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H25NO2SSe2/c1-22-17-19-24(20-18-22)33(31,32)30-21-27(34-25-13-7-3-8-14-25)29(35-26-15-9-4-10-16-26)28(30)23-11-5-2-6-12-23/h2-20,28H,21H2,1H3
InChIKeyYGHZITUWCMNENE-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2,3-diphenylpyrrolidine
CID 131848674
1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463
1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
CID 134851505
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene
CID 85367350

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole (CID 122400645) is 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole is Cc1ccc(S(=O)(=O)N2CC([Se]c3ccccc3)=C([Se]c3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole?
The InChIKey is YGHZITUWCMNENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2SSe2/c1-22-17-19-24(20-18-22)33(31,32)30-21-27(34-25-13-7-3-8-14-25)29(35-26-15-9-4-10-16-26)28(30)23-11-5-2-6-12-23/h2-20,28H,21H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole?
1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole has a molecular weight of 609.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-bis(phenylselanyl)-2,5-dihydropyrrole is sourced from PubChem (CID 122400645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).