[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate

C19H22N2O5S2 — CID 55371209

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2c2cccs2)c1
InChIInChI=1S/C19H22N2O5S2/c1-20(2)28(24,25)15-7-3-6-14(12-15)19(23)26-13-18(22)21-10-4-8-16(21)17-9-5-11-27-17/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3
InChIKeyAUCGUBYSIVJMHN-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.52
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 55371209) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID55371209
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2c2cccs2)c1
InChIInChI=1S/C19H22N2O5S2/c1-20(2)28(24,25)15-7-3-6-14(12-15)19(23)26-13-18(22)21-10-4-8-16(21)17-9-5-11-27-17/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3
InChIKeyAUCGUBYSIVJMHN-UHFFFAOYSA-N
XLogP2.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
[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-bis(trifluoromethyl)benzoate
CID 55371170
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
N-methyl-N-phenyl-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 42907938
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 11930617
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 55375113
3-methyl-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 78881149
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-amino-5-nitrobenzoate
CID 55371379
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate (CID 55371209) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2c2cccs2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is AUCGUBYSIVJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-20(2)28(24,25)15-7-3-6-14(12-15)19(23)26-13-18(22)21-10-4-8-16(21)17-9-5-11-27-17/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 422.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55371209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).