[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate

C15H13N3O5S — CID 2547421

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate
SMILESN#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H13N3O5S/c16-8-11-3-1-4-12(7-11)24(21,22)18-9-15(20)23-10-14(19)13-5-2-6-17-13/h1-7,17-18H,9-10H2
InChIKeyUWYYLETVVUMXDE-UHFFFAOYSA-N
MW347.35 g/mol
LogP0.59
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate (PubChem CID 2547421) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate
PubChem CID2547421
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate
SMILESN#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H13N3O5S/c16-8-11-3-1-4-12(7-11)24(21,22)18-9-15(20)23-10-14(19)13-5-2-6-17-13/h1-7,17-18H,9-10H2
InChIKeyUWYYLETVVUMXDE-UHFFFAOYSA-N
XLogP0.59
TPSA129.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4847822
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7987303
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2125065
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 2394928
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4011555
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475661
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2106271
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3899886
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2488513
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 3487064

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate (CID 2547421) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate is N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate?
The InChIKey is UWYYLETVVUMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c16-8-11-3-1-4-12(7-11)24(21,22)18-9-15(20)23-10-14(19)13-5-2-6-17-13/h1-7,17-18H,9-10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate has a molecular weight of 347.35 g/mol, XLogP of 0.59, 7 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] 2-[(3-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2547421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).