(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

C14H15NO3S — CID 10869583

IUPAC(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3C2)cc1
InChIInChI=1S/C14H15NO3S/c1-10-2-4-14(5-3-10)19(17,18)15-8-11-6-13(16)7-12(11)9-15/h2-6,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyZBHRQYUKMBPPAE-LBPRGKRZSA-N
MW277.35 g/mol
LogP1.51
Rot. Bonds2

About (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 10869583) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID10869583
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3C2)cc1
InChIInChI=1S/C14H15NO3S/c1-10-2-4-14(5-3-10)19(17,18)15-8-11-6-13(16)7-12(11)9-15/h2-6,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyZBHRQYUKMBPPAE-LBPRGKRZSA-N
XLogP1.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11823867
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285

Frequently Asked Questions

What is the IUPAC name of (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (CID 10869583) is (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3C2)cc1.
What is the InChIKey of (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is ZBHRQYUKMBPPAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10-2-4-14(5-3-10)19(17,18)15-8-11-6-13(16)7-12(11)9-15/h2-6,12H,7-9H2,1H3/t12-/m0/s1.
What are the key properties of (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 277.35 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 10869583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).