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

C23H23NO4S — CID 11133337

IUPACmethyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate
SMILESCOC(=O)[C@@H]1C=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C=C1c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-16-8-10-20(11-9-16)29(26,27)24-14-18-12-21(17-6-4-3-5-7-17)22(23(25)28-2)13-19(18)15-24/h3-13,18,22H,14-15H2,1-2H3/t18-,22-/m1/s1
InChIKeyARXJTVHGGRLONZ-XMSQKQJNSA-N
MW409.51 g/mol
LogP3.43
Rot. Bonds4

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

methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate (PubChem CID 11133337) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate
PubChem CID11133337
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namemethyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate
SMILESCOC(=O)[C@@H]1C=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C=C1c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-16-8-10-20(11-9-16)29(26,27)24-14-18-12-21(17-6-4-3-5-7-17)22(23(25)28-2)13-19(18)15-24/h3-13,18,22H,14-15H2,1-2H3/t18-,22-/m1/s1
InChIKeyARXJTVHGGRLONZ-XMSQKQJNSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
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methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
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CID 102306773
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
CID 135054485
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate?
The IUPAC name of methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate (CID 11133337) is methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate.
What is the SMILES notation for methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate?
The canonical SMILES for methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate is COC(=O)[C@@H]1C=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C=C1c1ccccc1.
What is the InChIKey of methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate?
The InChIKey is ARXJTVHGGRLONZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-8-10-20(11-9-16)29(26,27)24-14-18-12-21(17-6-4-3-5-7-17)22(23(25)28-2)13-19(18)15-24/h3-13,18,22H,14-15H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate?
methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate is sourced from PubChem (CID 11133337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).