ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate

C16H20N2O5S — CID 613676

IUPACethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1C=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O5S/c1-3-23-15(19)11-17-16(20)14-5-4-10-18(14)24(21,22)13-8-6-12(2)7-9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,20)
InChIKeyBGGHCLOLMKPRER-UHFFFAOYSA-N
MW352.41 g/mol
LogP0.60
Rot. Bonds6

About ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate

ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate (PubChem CID 613676) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate
PubChem CID613676
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1C=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O5S/c1-3-23-15(19)11-17-16(20)14-5-4-10-18(14)24(21,22)13-8-6-12(2)7-9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,20)
InChIKeyBGGHCLOLMKPRER-UHFFFAOYSA-N
XLogP0.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-((4-methylphenyl)sulfonyl)-3-oxo-2-piperazineacetate
CID 3841623
Diethyl 2-[({3-methyl-1-[(4-methylphenyl)sulfonyl]-2-aziridinyl}carbonyl)amino]malonate
CID 4987233
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 10861539
N-((2S)-1-oxo-1-(((tetrahydrofuran-2-yl)methyl)amino)propan-2-yl)-1-tosylpiperidine-4-carboxamide
CID 5389529
5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
16-(Toluene-4-sulfonyl)-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane-3,11-dione
CID 654766
N-cyclopentyl-N~2~-ethyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 974010
N~1~-(3-ethoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2954872
4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-yl)butan-2-yl]benzenesulfonamide
CID 3095245
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3353616
(Carboxymethyl-{2-[2-(2-{carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-amino)-acetic acid
CID 11017073
({[2-(4-Sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11099090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate (CID 613676) is ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1C=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate?
The InChIKey is BGGHCLOLMKPRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-23-15(19)11-17-16(20)14-5-4-10-18(14)24(21,22)13-8-6-12(2)7-9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,20).
What are the key properties of ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate?
ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate has a molecular weight of 352.41 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carbonyl]amino]acetate is sourced from PubChem (CID 613676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).