1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole

C25H26N2O2S — CID 76517385

IUPAC1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CCC3CN(c4ccccc4)CC32c2ccccc2)cc1
InChIInChI=1S/C25H26N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-16-22-18-26(23-10-6-3-7-11-23)19-25(22,27)21-8-4-2-5-9-21/h2-15,22H,16-19H2,1H3
InChIKeyFQHKWHKASGAVRY-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.42
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole

1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 76517385) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID76517385
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CCC3CN(c4ccccc4)CC32c2ccccc2)cc1
InChIInChI=1S/C25H26N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-16-22-18-26(23-10-6-3-7-11-23)19-25(22,27)21-8-4-2-5-9-21/h2-15,22H,16-19H2,1H3
InChIKeyFQHKWHKASGAVRY-UHFFFAOYSA-N
XLogP4.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole with MolForge

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Related Compounds

2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1H-indol-2-one
CID 139845178
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one
CID 11673943
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
CID 101469434
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
CID 139836729
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole (CID 76517385) is 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole is Cc1ccc(S(=O)(=O)N2CCC3CN(c4ccccc4)CC32c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is FQHKWHKASGAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-16-22-18-26(23-10-6-3-7-11-23)19-25(22,27)21-8-4-2-5-9-21/h2-15,22H,16-19H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole?
1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 418.56 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 76517385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).