[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H25N3O6S — CID 3963248

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C21H25N3O6S/c1-13-19(15(3)25)14(2)22-20(13)21(27)30-12-18(26)23-16-7-6-8-17(11-16)31(28,29)24-9-4-5-10-24/h6-8,11,22H,4-5,9-10,12H2,1-3H3,(H,23,26)
InChIKeyWJZOHFIICTUWEB-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.41
Rot. Bonds7

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3963248) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3963248
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C21H25N3O6S/c1-13-19(15(3)25)14(2)22-20(13)21(27)30-12-18(26)23-16-7-6-8-17(11-16)31(28,29)24-9-4-5-10-24/h6-8,11,22H,4-5,9-10,12H2,1-3H3,(H,23,26)
InChIKeyWJZOHFIICTUWEB-UHFFFAOYSA-N
XLogP2.41
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 4374325
ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2111333
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2122530
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2122744
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448980
2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483222
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2704533
[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3947598
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4851315
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4854166
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5020682

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3963248) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WJZOHFIICTUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13-19(15(3)25)14(2)22-20(13)21(27)30-12-18(26)23-16-7-6-8-17(11-16)31(28,29)24-9-4-5-10-24/h6-8,11,22H,4-5,9-10,12H2,1-3H3,(H,23,26).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3963248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).