3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one

C21H21NO3S — CID 46909843

IUPAC3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)C(=O)CC3(C)C2)cc1
InChIInChI=1S/C21H21NO3S/c1-15-8-10-17(11-9-15)26(24,25)22-13-18-20(16-6-4-3-5-7-16)19(23)12-21(18,2)14-22/h3-11H,12-14H2,1-2H3
InChIKeyHJBURIWVMFKQLZ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.43
Rot. Bonds3

About 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one

3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 46909843) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID46909843
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)C(=O)CC3(C)C2)cc1
InChIInChI=1S/C21H21NO3S/c1-15-8-10-17(11-9-15)26(24,25)22-13-18-20(16-6-4-3-5-7-16)19(23)12-21(18,2)14-22/h3-11H,12-14H2,1-2H3
InChIKeyHJBURIWVMFKQLZ-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 11417666
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
(3aS,9bS)-6-methyl-3-methylidene-1-(4-methylphenyl)sulfonyl-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162675469
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one (CID 46909843) is 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)C(=O)CC3(C)C2)cc1.
What is the InChIKey of 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is HJBURIWVMFKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15-8-10-17(11-9-15)26(24,25)22-13-18-20(16-6-4-3-5-7-16)19(23)12-21(18,2)14-22/h3-11H,12-14H2,1-2H3.
What are the key properties of 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 367.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 46909843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).