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

C15H16N2O5S — CID 7909311

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H16N2O5S/c18-14(13-7-4-9-16-13)11-22-15(19)8-10-17-23(20,21)12-5-2-1-3-6-12/h1-7,9,16-17H,8,10-11H2
InChIKeyKPQRKVNDKGCYSD-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.11
Rot. Bonds8

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 7909311) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
PubChem CID7909311
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H16N2O5S/c18-14(13-7-4-9-16-13)11-22-15(19)8-10-17-23(20,21)12-5-2-1-3-6-12/h1-7,9,16-17H,8,10-11H2
InChIKeyKPQRKVNDKGCYSD-UHFFFAOYSA-N
XLogP1.11
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.11
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] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate (CID 7909311) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate is O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is KPQRKVNDKGCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c18-14(13-7-4-9-16-13)11-22-15(19)8-10-17-23(20,21)12-5-2-1-3-6-12/h1-7,9,16-17H,8,10-11H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 336.37 g/mol, XLogP of 1.11, 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] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7909311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).