[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate

C21H25N3O6S2 — CID 55375113

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCC(=O)N2CCCC2c2cccs2)c1
InChIInChI=1S/C21H25N3O6S2/c22-32(27,28)15-5-6-17(23-8-10-29-11-9-23)16(13-15)21(26)30-14-20(25)24-7-1-3-18(24)19-4-2-12-31-19/h2,4-6,12-13,18H,1,3,7-11,14H2,(H2,22,27,28)
InChIKeyPCTNTAIPZFTXOV-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.75
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate (PubChem CID 55375113) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
PubChem CID55375113
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCC(=O)N2CCCC2c2cccs2)c1
InChIInChI=1S/C21H25N3O6S2/c22-32(27,28)15-5-6-17(23-8-10-29-11-9-23)16(13-15)21(26)30-14-20(25)24-7-1-3-18(24)19-4-2-12-31-19/h2,4-6,12-13,18H,1,3,7-11,14H2,(H2,22,27,28)
InChIKeyPCTNTAIPZFTXOV-UHFFFAOYSA-N
XLogP1.75
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55371170
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-amino-5-nitrobenzoate
CID 55371379
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 55371209
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
CID 47007738
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42984310
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55371090
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815045
2-(2-chlorophenoxy)ethyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815086
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate (CID 55375113) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCC(=O)N2CCCC2c2cccs2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
The InChIKey is PCTNTAIPZFTXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c22-32(27,28)15-5-6-17(23-8-10-29-11-9-23)16(13-15)21(26)30-14-20(25)24-7-1-3-18(24)19-4-2-12-31-19/h2,4-6,12-13,18H,1,3,7-11,14H2,(H2,22,27,28).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate has a molecular weight of 479.58 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 55375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).