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

C17H19N3O6S — CID 2475661

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H19N3O6S/c1-12(21)19-13-5-7-14(8-6-13)27(24,25)20(2)10-17(23)26-11-16(22)15-4-3-9-18-15/h3-9,18H,10-11H2,1-2H3,(H,19,21)
InChIKeyNSEYWIDJSWZLHH-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.02
Rot. Bonds8

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 2475661) 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)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID2475661
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H19N3O6S/c1-12(21)19-13-5-7-14(8-6-13)27(24,25)20(2)10-17(23)26-11-16(22)15-4-3-9-18-15/h3-9,18H,10-11H2,1-2H3,(H,19,21)
InChIKeyNSEYWIDJSWZLHH-UHFFFAOYSA-N
XLogP1.02
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.02
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] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 2475661) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NSEYWIDJSWZLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-12(21)19-13-5-7-14(8-6-13)27(24,25)20(2)10-17(23)26-11-16(22)15-4-3-9-18-15/h3-9,18H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 393.42 g/mol, XLogP of 1.02, 8 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-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2475661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).