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

C20H25NO3S — CID 102478668

IUPAC(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
SMILESCC1=C(C)C[C@@]23C(=O)CN(S(=O)(=O)c4ccc(C)cc4)[C@@H]2CC[C@H]3C1
InChIInChI=1S/C20H25NO3S/c1-13-4-7-17(8-5-13)25(23,24)21-12-19(22)20-11-15(3)14(2)10-16(20)6-9-18(20)21/h4-5,7-8,16,18H,6,9-12H2,1-3H3/t16-,18+,20-/m0/s1
InChIKeyWXHBPWKVZYPTFG-HQRMLTQVSA-N
MW359.49 g/mol
LogP3.46
Rot. Bonds2

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

(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one (PubChem CID 102478668) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one.

Molecular Properties

Compound Name(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
PubChem CID102478668
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
SMILESCC1=C(C)C[C@@]23C(=O)CN(S(=O)(=O)c4ccc(C)cc4)[C@@H]2CC[C@H]3C1
InChIInChI=1S/C20H25NO3S/c1-13-4-7-17(8-5-13)25(23,24)21-12-19(22)20-11-15(3)14(2)10-16(20)6-9-18(20)21/h4-5,7-8,16,18H,6,9-12H2,1-3H3/t16-,18+,20-/m0/s1
InChIKeyWXHBPWKVZYPTFG-HQRMLTQVSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 102478669
(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
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CID 11681982
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CID 101073210
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(3aR,5aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,5a,6,7-octahydrocyclopenta[e]isoindol-8-one
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(3R,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
CID 102229454
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CID 102229455

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one?
The IUPAC name of (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one (CID 102478668) is (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one.
What is the SMILES notation for (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one?
The canonical SMILES for (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one is CC1=C(C)C[C@@]23C(=O)CN(S(=O)(=O)c4ccc(C)cc4)[C@@H]2CC[C@H]3C1.
What is the InChIKey of (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one?
The InChIKey is WXHBPWKVZYPTFG-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-13-4-7-17(8-5-13)25(23,24)21-12-19(22)20-11-15(3)14(2)10-16(20)6-9-18(20)21/h4-5,7-8,16,18H,6,9-12H2,1-3H3/t16-,18+,20-/m0/s1.
What are the key properties of (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one?
(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one has a molecular weight of 359.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one is sourced from PubChem (CID 102478668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).