[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H22N2O5S — CID 8993682

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)c1C
InChIInChI=1S/C18H22N2O5S/c1-5-20-12(2)9-16(13(20)3)18(22)25-11-17(21)19-14-7-6-8-15(10-14)26(4,23)24/h6-10H,5,11H2,1-4H3,(H,19,21)
InChIKeyCBCLSJGRBXMXME-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.32
Rot. Bonds6

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8993682) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8993682
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)c1C
InChIInChI=1S/C18H22N2O5S/c1-5-20-12(2)9-16(13(20)3)18(22)25-11-17(21)19-14-7-6-8-15(10-14)26(4,23)24/h6-10H,5,11H2,1-4H3,(H,19,21)
InChIKeyCBCLSJGRBXMXME-UHFFFAOYSA-N
XLogP2.32
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8740721
2-(ethylamino)-N-(3-methylsulfonylphenyl)acetamide
CID 60673121
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911786
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8993682) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)c1C.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is CBCLSJGRBXMXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-5-20-12(2)9-16(13(20)3)18(22)25-11-17(21)19-14-7-6-8-15(10-14)26(4,23)24/h6-10H,5,11H2,1-4H3,(H,19,21).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8993682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).