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

C17H19N3O6S — CID 4847682

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H19N3O6S/c1-11(17(23)26-10-16(22)15-4-3-9-18-15)20-27(24,25)14-7-5-13(6-8-14)19-12(2)21/h3-9,11,18,20H,10H2,1-2H3,(H,19,21)
InChIKeyNVZQOINWSVGKOX-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.07
Rot. Bonds8

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 4847682) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID4847682
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H19N3O6S/c1-11(17(23)26-10-16(22)15-4-3-9-18-15)20-27(24,25)14-7-5-13(6-8-14)19-12(2)21/h3-9,11,18,20H,10H2,1-2H3,(H,19,21)
InChIKeyNVZQOINWSVGKOX-UHFFFAOYSA-N
XLogP1.07
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.07
H-Bond Donors ≤ 53
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] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 4847682) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is NVZQOINWSVGKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11(17(23)26-10-16(22)15-4-3-9-18-15)20-27(24,25)14-7-5-13(6-8-14)19-12(2)21/h3-9,11,18,20H,10H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 393.42 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 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] 2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4847682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).