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

C16H17N3O6S — CID 4847822

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H17N3O6S/c1-11(20)19-12-4-6-13(7-5-12)26(23,24)18-9-16(22)25-10-15(21)14-3-2-8-17-14/h2-8,17-18H,9-10H2,1H3,(H,19,20)
InChIKeyBPLHKJUISDPPOF-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.68
Rot. Bonds8

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 4847822) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID4847822
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H17N3O6S/c1-11(20)19-12-4-6-13(7-5-12)26(23,24)18-9-16(22)25-10-15(21)14-3-2-8-17-14/h2-8,17-18H,9-10H2,1H3,(H,19,20)
InChIKeyBPLHKJUISDPPOF-UHFFFAOYSA-N
XLogP0.68
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3485661
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4780076
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475661
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate
CID 2547421
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3899886
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2107481
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2491781

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 4847822) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is BPLHKJUISDPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-11(20)19-12-4-6-13(7-5-12)26(23,24)18-9-16(22)25-10-15(21)14-3-2-8-17-14/h2-8,17-18H,9-10H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 379.39 g/mol, XLogP of 0.68, 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]acetate is sourced from PubChem (CID 4847822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).