[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C17H20N2O6S — CID 2394658

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H20N2O6S/c1-2-24-13-5-7-14(8-6-13)26(22,23)19-11-9-17(21)25-12-16(20)15-4-3-10-18-15/h3-8,10,18-19H,2,9,11-12H2,1H3
InChIKeyXOCDZVLSYXHAAA-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.51
Rot. Bonds10

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 2394658) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID2394658
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H20N2O6S/c1-2-24-13-5-7-14(8-6-13)26(22,23)19-11-9-17(21)25-12-16(20)15-4-3-10-18-15/h3-8,10,18-19H,2,9,11-12H2,1H3
InChIKeyXOCDZVLSYXHAAA-UHFFFAOYSA-N
XLogP1.51
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 2394658) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is XOCDZVLSYXHAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-2-24-13-5-7-14(8-6-13)26(22,23)19-11-9-17(21)25-12-16(20)15-4-3-10-18-15/h3-8,10,18-19H,2,9,11-12H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 380.42 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2394658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).