(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one

C18H21NO3S — CID 102089089

IUPAC(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C4C(=O)CC[C@H]4CC[C@H]3C2)cc1
InChIInChI=1S/C18H21NO3S/c1-12-2-7-15(8-3-12)23(21,22)19-10-14-5-4-13-6-9-17(20)18(13)16(14)11-19/h2-3,7-8,13-14H,4-6,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyIXFCBVUXINUWNQ-KGLIPLIRSA-N
MW331.44 g/mol
LogP2.69
Rot. Bonds2

About (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one

(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one (PubChem CID 102089089) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one.

Molecular Properties

Compound Name(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one
PubChem CID102089089
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C4C(=O)CC[C@H]4CC[C@H]3C2)cc1
InChIInChI=1S/C18H21NO3S/c1-12-2-7-15(8-3-12)23(21,22)19-10-14-5-4-13-6-9-17(20)18(13)16(14)11-19/h2-3,7-8,13-14H,4-6,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyIXFCBVUXINUWNQ-KGLIPLIRSA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
(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
1-[4-(1-Piperidinylsulfonyl)phenyl]ethanone
CID 750364
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(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-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one?
The IUPAC name of (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one (CID 102089089) is (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one.
What is the SMILES notation for (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one?
The canonical SMILES for (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one is Cc1ccc(S(=O)(=O)N2CC3=C4C(=O)CC[C@H]4CC[C@H]3C2)cc1.
What is the InChIKey of (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one?
The InChIKey is IXFCBVUXINUWNQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-2-7-15(8-3-12)23(21,22)19-10-14-5-4-13-6-9-17(20)18(13)16(14)11-19/h2-3,7-8,13-14H,4-6,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one?
(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one has a molecular weight of 331.44 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one is sourced from PubChem (CID 102089089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).