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

C16H19NO3S — CID 11381199

IUPAC(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C16H19NO3S/c1-10-4-6-13(7-5-10)21(19,20)17-9-15-11(2)16(18)8-14(15)12(17)3/h4-7,12,14H,8-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyPUTNBZQPCNOLRN-TZMCWYRMSA-N
MW305.40 g/mol
LogP2.29
Rot. Bonds2

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

(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 11381199) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID11381199
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C16H19NO3S/c1-10-4-6-13(7-5-10)21(19,20)17-9-15-11(2)16(18)8-14(15)12(17)3/h4-7,12,14H,8-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyPUTNBZQPCNOLRN-TZMCWYRMSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
(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
3-[Fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 75607168
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250888
(3aS)-6-ethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250889
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (CID 11381199) is (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is PUTNBZQPCNOLRN-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-4-6-13(7-5-10)21(19,20)17-9-15-11(2)16(18)8-14(15)12(17)3/h4-7,12,14H,8-9H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 305.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 11381199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).