methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate

C24H27NO4S — CID 11048171

IUPACmethyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C1C
InChIInChI=1S/C24H27NO4S/c1-16-9-11-20(12-10-16)30(27,28)25-14-19-13-21(18-7-5-4-6-8-18)23(24(26)29-3)17(2)22(19)15-25/h4-13,17,19,22-23H,14-15H2,1-3H3/t17?,19-,22-,23?/m1/s1
InChIKeyDFCHITKYCNMPCO-QQSBWOQRSA-N
MW425.55 g/mol
LogP3.75
Rot. Bonds4

About methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate

methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate (PubChem CID 11048171) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
PubChem CID11048171
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Namemethyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C1C
InChIInChI=1S/C24H27NO4S/c1-16-9-11-20(12-10-16)30(27,28)25-14-19-13-21(18-7-5-4-6-8-18)23(24(26)29-3)17(2)22(19)15-25/h4-13,17,19,22-23H,14-15H2,1-3H3/t17?,19-,22-,23?/m1/s1
InChIKeyDFCHITKYCNMPCO-QQSBWOQRSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
CID 11120863
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(3-(1-((4-fluorophenyl)sulfonyl)-4-methylpiperidin-3-yl)phenyl)acetate
CID 24862933
Methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
CID 24863515
Methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68844887
trans-3-(4-{[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-methyl}-cyclohexyl)-propionic acid methyl ester
CID 69285968

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
The IUPAC name of methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate (CID 11048171) is methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate is COC(=O)C1C(c2ccccc2)=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C1C.
What is the InChIKey of methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
The InChIKey is DFCHITKYCNMPCO-QQSBWOQRSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-16-9-11-20(12-10-16)30(27,28)25-14-19-13-21(18-7-5-4-6-8-18)23(24(26)29-3)17(2)22(19)15-25/h4-13,17,19,22-23H,14-15H2,1-3H3/t17?,19-,22-,23?/m1/s1.
What are the key properties of methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate is sourced from PubChem (CID 11048171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).