(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one

C18H23NO3S — CID 57341204

IUPAC(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)[C@H]4CCCC[C@@]34C2)cc1
InChIInChI=1S/C18H23NO3S/c1-13-5-7-15(8-6-13)23(21,22)19-11-14-10-17(20)16-4-2-3-9-18(14,16)12-19/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+,18+/m0/s1
InChIKeyQVZFKFOUAGEGGK-YXJHDRRASA-N
MW333.45 g/mol
LogP2.76
Rot. Bonds2

About (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one

(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one (PubChem CID 57341204) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one
PubChem CID57341204
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)[C@H]4CCCC[C@@]34C2)cc1
InChIInChI=1S/C18H23NO3S/c1-13-5-7-15(8-6-13)23(21,22)19-11-14-10-17(20)16-4-2-3-9-18(14,16)12-19/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+,18+/m0/s1
InChIKeyQVZFKFOUAGEGGK-YXJHDRRASA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one with MolForge

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Related Compounds

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4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
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CID 44829122
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CID 132553163
8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
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(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one?
The IUPAC name of (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one (CID 57341204) is (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one.
What is the SMILES notation for (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one?
The canonical SMILES for (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)[C@H]4CCCC[C@@]34C2)cc1.
What is the InChIKey of (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one?
The InChIKey is QVZFKFOUAGEGGK-YXJHDRRASA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-5-7-15(8-6-13)23(21,22)19-11-14-10-17(20)16-4-2-3-9-18(14,16)12-19/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+,18+/m0/s1.
What are the key properties of (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one?
(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one has a molecular weight of 333.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one is sourced from PubChem (CID 57341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).