[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C21H26N2O5S — CID 3271623

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C21H26N2O5S/c1-6-11-23-16(3)12-19(17(23)4)20(24)14-28-21(25)13-22(5)29(26,27)18-9-7-15(2)8-10-18/h6-10,12H,1,11,13-14H2,2-5H3
InChIKeyKEUJBXLMOHTOIN-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.65
Rot. Bonds9

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3271623) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID3271623
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C21H26N2O5S/c1-6-11-23-16(3)12-19(17(23)4)20(24)14-28-21(25)13-22(5)29(26,27)18-9-7-15(2)8-10-18/h6-10,12H,1,11,13-14H2,2-5H3
InChIKeyKEUJBXLMOHTOIN-UHFFFAOYSA-N
XLogP2.65
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 41421901
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 52891304
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169614
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55304630
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 3928171
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 112786507
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836838
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169781

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 3271623) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is C=CCn1c(C)cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KEUJBXLMOHTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-6-11-23-16(3)12-19(17(23)4)20(24)14-28-21(25)13-22(5)29(26,27)18-9-7-15(2)8-10-18/h6-10,12H,1,11,13-14H2,2-5H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3271623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).