[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate

C15H14ClNO5S — CID 3648001

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1Cl)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14ClNO5S/c16-11-4-1-2-6-14(11)23(20,21)9-7-15(19)22-10-13(18)12-5-3-8-17-12/h1-6,8,17H,7,9-10H2
InChIKeyIFGHOBUCFLHQNR-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.26
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate (PubChem CID 3648001) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate
PubChem CID3648001
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1Cl)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14ClNO5S/c16-11-4-1-2-6-14(11)23(20,21)9-7-15(19)22-10-13(18)12-5-3-8-17-12/h1-6,8,17H,7,9-10H2
InChIKeyIFGHOBUCFLHQNR-UHFFFAOYSA-N
XLogP2.26
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-(2-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate (CID 3648001) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate is O=C(CCS(=O)(=O)c1ccccc1Cl)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
The InChIKey is IFGHOBUCFLHQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c16-11-4-1-2-6-14(11)23(20,21)9-7-15(19)22-10-13(18)12-5-3-8-17-12/h1-6,8,17H,7,9-10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate has a molecular weight of 355.80 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 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-(2-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 3648001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).