(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one

C24H21NO3S — CID 135056123

IUPAC(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H21NO3S/c1-16-6-10-22(11-7-16)29(27,28)25-15-20-13-21(26)14-23(20)24(25)19-9-8-17-4-2-3-5-18(17)12-19/h2-13,23-24H,14-15H2,1H3/t23-,24-/m1/s1
InChIKeyWGEUGBUWFXMBFD-DNQXCXABSA-N
MW403.50 g/mol
LogP4.41
Rot. Bonds3

About (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one

(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 135056123) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID135056123
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H21NO3S/c1-16-6-10-22(11-7-16)29(27,28)25-15-20-13-21(26)14-23(20)24(25)19-9-8-17-4-2-3-5-18(17)12-19/h2-13,23-24H,14-15H2,1H3/t23-,24-/m1/s1
InChIKeyWGEUGBUWFXMBFD-DNQXCXABSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11560493
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155537003
4-methyl-N-[(1R)-2-methylidene-1-naphthalen-2-yl-3-oxobutyl]benzenesulfonamide
CID 12164333
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
CID 42599794
2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
CID 42599795
trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one
CID 46198237
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone
CID 46930111
1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one
CID 46930863
1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
CID 53497308
(3S)-6-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 57343162

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (CID 135056123) is (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3[C@H]2c2ccc3ccccc3c2)cc1.
What is the InChIKey of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is WGEUGBUWFXMBFD-DNQXCXABSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-6-10-22(11-7-16)29(27,28)25-15-20-13-21(26)14-23(20)24(25)19-9-8-17-4-2-3-5-18(17)12-19/h2-13,23-24H,14-15H2,1H3/t23-,24-/m1/s1.
What are the key properties of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 403.50 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 135056123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).