[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C17H22N2O6S — CID 7234408

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1C
InChIInChI=1S/C17H22N2O6S/c1-12-5-6-14(10-13(12)2)26(23,24)18-8-7-17(22)25-11-16(21)19-9-3-4-15(19)20/h5-6,10,18H,3-4,7-9,11H2,1-2H3
InChIKeyILPYJYAKMZVTSP-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.66
Rot. Bonds7

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7234408) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7234408
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1C
InChIInChI=1S/C17H22N2O6S/c1-12-5-6-14(10-13(12)2)26(23,24)18-8-7-17(22)25-11-16(21)19-9-3-4-15(19)20/h5-6,10,18H,3-4,7-9,11H2,1-2H3
InChIKeyILPYJYAKMZVTSP-UHFFFAOYSA-N
XLogP0.66
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 7234408) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1C.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is ILPYJYAKMZVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-12-5-6-14(10-13(12)2)26(23,24)18-8-7-17(22)25-11-16(21)19-9-3-4-15(19)20/h5-6,10,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 382.44 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7234408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).