[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C19H23NO5S — CID 8836937

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)c1C
InChIInChI=1S/C19H23NO5S/c1-5-20-13(2)9-17(14(20)3)18(21)11-25-19(22)16-8-6-7-15(10-16)12-26(4,23)24/h6-10H,5,11-12H2,1-4H3
InChIKeyNYXJEJQLILPBCF-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.71
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836937) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836937
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)c1C
InChIInChI=1S/C19H23NO5S/c1-5-20-13(2)9-17(14(20)3)18(21)11-25-19(22)16-8-6-7-15(10-16)12-26(4,23)24/h6-10H,5,11-12H2,1-4H3
InChIKeyNYXJEJQLILPBCF-UHFFFAOYSA-N
XLogP2.71
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836838
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32961313
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 127243598
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 4554079
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678848
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528861

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836937) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CCn1c(C)cc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is NYXJEJQLILPBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-5-20-13(2)9-17(14(20)3)18(21)11-25-19(22)16-8-6-7-15(10-16)12-26(4,23)24/h6-10H,5,11-12H2,1-4H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 377.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 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] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).