dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate

C32H38N2O8S2 — CID 11377218

IUPACdimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate
SMILESC=C(C)CN(CC1=C(C(=O)OC)CC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H38N2O8S2/c1-21(2)17-33(43(37,38)24-12-8-22(3)9-13-24)18-27-26(30(35)41-6)16-32(5)20-34(19-28(32)29(27)31(36)42-7)44(39,40)25-14-10-23(4)11-15-25/h8-15H,1,16-20H2,2-7H3
InChIKeyXQWLPZDJKGPLPK-UHFFFAOYSA-N
MW642.80 g/mol
LogP3.92
Rot. Bonds10

About dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate

dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate (PubChem CID 11377218) has the molecular formula C32H38N2O8S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate
PubChem CID11377218
Molecular FormulaC32H38N2O8S2
Molecular Weight642.80 g/mol
Exact Mass642.21
IUPAC Namedimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate
SMILESC=C(C)CN(CC1=C(C(=O)OC)CC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H38N2O8S2/c1-21(2)17-33(43(37,38)24-12-8-22(3)9-13-24)18-27-26(30(35)41-6)16-32(5)20-34(19-28(32)29(27)31(36)42-7)44(39,40)25-14-10-23(4)11-15-25/h8-15H,1,16-20H2,2-7H3
InChIKeyXQWLPZDJKGPLPK-UHFFFAOYSA-N
XLogP3.92
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate with MolForge

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Related Compounds

5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole
CID 102154471
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate
CID 102098362
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 154722820
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 8742717
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499

Frequently Asked Questions

What is the IUPAC name of dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate?
The IUPAC name of dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate (CID 11377218) is dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate.
What is the SMILES notation for dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate?
The canonical SMILES for dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate is C=C(C)CN(CC1=C(C(=O)OC)CC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate?
The InChIKey is XQWLPZDJKGPLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O8S2/c1-21(2)17-33(43(37,38)24-12-8-22(3)9-13-24)18-27-26(30(35)41-6)16-32(5)20-34(19-28(32)29(27)31(36)42-7)44(39,40)25-14-10-23(4)11-15-25/h8-15H,1,16-20H2,2-7H3.
What are the key properties of dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate?
dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate has a molecular weight of 642.80 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate is sourced from PubChem (CID 11377218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).