[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

C17H20N2O5S — CID 3296475

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H20N2O5S/c1-12(2)16(19-25(22,23)13-7-4-3-5-8-13)17(21)24-11-15(20)14-9-6-10-18-14/h3-10,12,16,18-19H,11H2,1-2H3
InChIKeyOPPGASUBOOXCEU-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.74
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 3296475) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID3296475
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H20N2O5S/c1-12(2)16(19-25(22,23)13-7-4-3-5-8-13)17(21)24-11-15(20)14-9-6-10-18-14/h3-10,12,16,18-19H,11H2,1-2H3
InChIKeyOPPGASUBOOXCEU-UHFFFAOYSA-N
XLogP1.74
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (CID 3296475) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is OPPGASUBOOXCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12(2)16(19-25(22,23)13-7-4-3-5-8-13)17(21)24-11-15(20)14-9-6-10-18-14/h3-10,12,16,18-19H,11H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 364.42 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 3296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).