diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate

C23H34N2O7S — CID 3633098

IUPACdiethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCCCCCC1C(NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H34N2O7S/c1-5-8-9-10-11-18-19(25-33(29,30)17-14-12-16(4)13-15-17)20(26)24-23(18,21(27)31-6-2)22(28)32-7-3/h12-15,18-19,25H,5-11H2,1-4H3,(H,24,26)
InChIKeySOTFOKJNYMYWFR-UHFFFAOYSA-N
MW482.60 g/mol
LogP2.22
Rot. Bonds12

About diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate

diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 3633098) has the molecular formula C23H34N2O7S and a molecular weight of 482.60 g/mol. Its IUPAC name is diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID3633098
Molecular FormulaC23H34N2O7S
Molecular Weight482.60 g/mol
Exact Mass482.21
IUPAC Namediethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCCCCCC1C(NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H34N2O7S/c1-5-8-9-10-11-18-19(25-33(29,30)17-14-12-16(4)13-15-17)20(26)24-23(18,21(27)31-6-2)22(28)32-7-3/h12-15,18-19,25H,5-11H2,1-4H3,(H,24,26)
InChIKeySOTFOKJNYMYWFR-UHFFFAOYSA-N
XLogP2.22
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate (CID 3633098) is diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate is CCCCCCC1C(NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is SOTFOKJNYMYWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7S/c1-5-8-9-10-11-18-19(25-33(29,30)17-14-12-16(4)13-15-17)20(26)24-23(18,21(27)31-6-2)22(28)32-7-3/h12-15,18-19,25H,5-11H2,1-4H3,(H,24,26).
What are the key properties of diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 482.60 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 3633098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).