diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate

C26H31NO7S — CID 134982118

IUPACdiethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C(C)C(=O)CC2C1
InChIInChI=1S/C26H31NO7S/c1-5-33-24(29)26(25(30)34-6-2)12-18-11-23(28)17(4)21-14-27(15-22(21)20(18)13-26)35(31,32)19-9-7-16(3)8-10-19/h7-10,18H,5-6,11-15H2,1-4H3
InChIKeyKTNILXGPQHOZDM-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.11
Rot. Bonds6

About diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate

diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate (PubChem CID 134982118) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate
PubChem CID134982118
Molecular FormulaC26H31NO7S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Namediethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C(C)C(=O)CC2C1
InChIInChI=1S/C26H31NO7S/c1-5-33-24(29)26(25(30)34-6-2)12-18-11-23(28)17(4)21-14-27(15-22(21)20(18)13-26)35(31,32)19-9-7-16(3)8-10-19/h7-10,18H,5-6,11-15H2,1-4H3
InChIKeyKTNILXGPQHOZDM-UHFFFAOYSA-N
XLogP3.11
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate?
The IUPAC name of diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate (CID 134982118) is diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C(C)C(=O)CC2C1.
What is the InChIKey of diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate?
The InChIKey is KTNILXGPQHOZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7S/c1-5-33-24(29)26(25(30)34-6-2)12-18-11-23(28)17(4)21-14-27(15-22(21)20(18)13-26)35(31,32)19-9-7-16(3)8-10-19/h7-10,18H,5-6,11-15H2,1-4H3.
What are the key properties of diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate?
diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate has a molecular weight of 501.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,3,6,6a,7,9-hexahydroazuleno[4,5-c]pyrrole-8,8-dicarboxylate is sourced from PubChem (CID 134982118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).