[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate

C20H26N2O5S — CID 8656667

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
SMILESCCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C20H26N2O5S/c1-6-22-15(4)10-17(16(22)5)18(23)12-27-20(24)11-21-28(25,26)19-9-13(2)7-8-14(19)3/h7-10,21H,6,11-12H2,1-5H3
InChIKeyKZAVJHYJROFWSU-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.45
Rot. Bonds8

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate (PubChem CID 8656667) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
PubChem CID8656667
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
SMILESCCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C20H26N2O5S/c1-6-22-15(4)10-17(16(22)5)18(23)12-27-20(24)11-21-28(25,26)19-9-13(2)7-8-14(19)3/h7-10,21H,6,11-12H2,1-5H3
InChIKeyKZAVJHYJROFWSU-UHFFFAOYSA-N
XLogP2.45
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826803
[2-(4-methylanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657494
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657203
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657542
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657514
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998600
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate (CID 8656667) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate is CCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2cc(C)ccc2C)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is KZAVJHYJROFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-6-22-15(4)10-17(16(22)5)18(23)12-27-20(24)11-21-28(25,26)19-9-13(2)7-8-14(19)3/h7-10,21H,6,11-12H2,1-5H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 406.50 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8656667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).