methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate

C25H27NO4S — CID 135005618

IUPACmethyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)C=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1
InChIInChI=1S/C25H27NO4S/c1-18-8-12-23(13-9-18)31(28,29)26-16-21-14-20(11-10-19-6-4-3-5-7-19)24(25(27)30-2)15-22(21)17-26/h3-9,12-14,22H,10-11,15-17H2,1-2H3
InChIKeyYQLQLFHDOAZJIK-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.05
Rot. Bonds6

About methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate

methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate (PubChem CID 135005618) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate
PubChem CID135005618
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)C=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1
InChIInChI=1S/C25H27NO4S/c1-18-8-12-23(13-9-18)31(28,29)26-16-21-14-20(11-10-19-6-4-3-5-7-19)24(25(27)30-2)15-22(21)17-26/h3-9,12-14,22H,10-11,15-17H2,1-2H3
InChIKeyYQLQLFHDOAZJIK-UHFFFAOYSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dwkzwchktszxga-uhfffaoysa-
CID 15306355
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
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
methyl (2Z)-2-[(5R)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11175935
methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate
CID 11199945
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11337383
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11439897
methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 11485902
Dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
CID 12015192
methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 14202357
[1-(4-Methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate
CID 14611677

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate (CID 135005618) is methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate is COC(=O)C1=C(CCc2ccccc2)C=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
The InChIKey is YQLQLFHDOAZJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-18-8-12-23(13-9-18)31(28,29)26-16-21-14-20(11-10-19-6-4-3-5-7-19)24(25(27)30-2)15-22(21)17-26/h3-9,12-14,22H,10-11,15-17H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate is sourced from PubChem (CID 135005618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).