[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C18H20N2O5S2 — CID 2364535

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1
InChIInChI=1S/C18H20N2O5S2/c21-17(19-12-15-4-3-11-26-15)13-25-18(22)14-5-7-16(8-6-14)27(23,24)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12-13H2,(H,19,21)
InChIKeyLHYSAKKJCKBENG-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.01
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2364535) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2364535
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1
InChIInChI=1S/C18H20N2O5S2/c21-17(19-12-15-4-3-11-26-15)13-25-18(22)14-5-7-16(8-6-14)27(23,24)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12-13H2,(H,19,21)
InChIKeyLHYSAKKJCKBENG-UHFFFAOYSA-N
XLogP2.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2364535) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is LHYSAKKJCKBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-17(19-12-15-4-3-11-26-15)13-25-18(22)14-5-7-16(8-6-14)27(23,24)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12-13H2,(H,19,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 408.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2364535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).