ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate

C16H19N3O5S — CID 143106546

IUPACethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1CCCN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H19N3O5S/c1-2-24-15(20)11-18-16(21)14-7-4-8-19(14)25(22,23)13-6-3-5-12(9-13)10-17/h3,5-6,9,14H,2,4,7-8,11H2,1H3,(H,18,21)
InChIKeyLWFPRBZTJMPBCR-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.39
Rot. Bonds6

About ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate

ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate (PubChem CID 143106546) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
PubChem CID143106546
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Nameethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1CCCN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H19N3O5S/c1-2-24-15(20)11-18-16(21)14-7-4-8-19(14)25(22,23)13-6-3-5-12(9-13)10-17/h3,5-6,9,14H,2,4,7-8,11H2,1H3,(H,18,21)
InChIKeyLWFPRBZTJMPBCR-UHFFFAOYSA-N
XLogP0.39
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
(2R)-1-(3-cyanophenyl)sulfonyl-N-(3-ethyl-2-bicyclo[3.3.1]nonanyl)pyrrolidine-2-carboxamide
CID 71193466
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
1-(3-cyanophenyl)sulfonyl-N-(3,4-dichlorophenyl)piperidine-2-carboxamide
CID 42956538
ethyl 2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 60811787
N-ethyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 6460526
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 75298525
N-(2-amino-2-methylpropyl)-1-(benzenesulfonyl)piperidine-2-carboxamide;hydrochloride
CID 119626015
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 129425478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate (CID 143106546) is ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1CCCN1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is LWFPRBZTJMPBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-2-24-15(20)11-18-16(21)14-7-4-8-19(14)25(22,23)13-6-3-5-12(9-13)10-17/h3,5-6,9,14H,2,4,7-8,11H2,1H3,(H,18,21).
What are the key properties of ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 365.41 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 143106546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).