trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one

C24H29NO3S — CID 46198237

IUPACtrans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C[C@@]4(C)C(=O)CCC[C@@H]4C)cc3C2)cc1
InChIInChI=1S/C24H29NO3S/c1-17-7-11-22(12-8-17)29(27,28)25-15-20-10-9-19(13-21(20)16-25)14-24(3)18(2)5-4-6-23(24)26/h7-13,18H,4-6,14-16H2,1-3H3/t18-,24+/m0/s1
InChIKeyDKOLNSSYPJCAGR-MHECFPHRSA-N
MW411.57 g/mol
LogP4.64
Rot. Bonds4

About trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one

trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one (PubChem CID 46198237) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one
PubChem CID46198237
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Nametrans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C[C@@]4(C)C(=O)CCC[C@@H]4C)cc3C2)cc1
InChIInChI=1S/C24H29NO3S/c1-17-7-11-22(12-8-17)29(27,28)25-15-20-10-9-19(13-21(20)16-25)14-24(3)18(2)5-4-6-23(24)26/h7-13,18H,4-6,14-16H2,1-3H3/t18-,24+/m0/s1
InChIKeyDKOLNSSYPJCAGR-MHECFPHRSA-N
XLogP4.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one with MolForge

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Related Compounds

1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747397
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
5-(4-Fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 134960301
5-(3-Fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 139204361
(7R,10aR)-2-methyl-7-(3-methylphenyl)-5,5-dioxo-10a-(trifluoromethyl)-8,10-dihydro-7H-pyrido[1,2-b][1,2]benzothiazol-9-one
CID 168330104
5-Methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 58717306
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
1-[2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 73759089
2-Ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde
CID 173324070
5-Butyl-2,3-dihydro-2-((4-methylphenyl)sulfonyl)-1H-isoindole
CID 10991122

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one (CID 46198237) is trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one is Cc1ccc(S(=O)(=O)N2Cc3ccc(C[C@@]4(C)C(=O)CCC[C@@H]4C)cc3C2)cc1.
What is the InChIKey of trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one?
The InChIKey is DKOLNSSYPJCAGR-MHECFPHRSA-N. The full InChI is InChI=1S/C24H29NO3S/c1-17-7-11-22(12-8-17)29(27,28)25-15-20-10-9-19(13-21(20)16-25)14-24(3)18(2)5-4-6-23(24)26/h7-13,18H,4-6,14-16H2,1-3H3/t18-,24+/m0/s1.
What are the key properties of trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one?
trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one has a molecular weight of 411.57 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2,3-dimethyl-2-[[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 46198237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).