[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C23H26N2O6S — CID 55305978

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-22(27)24-18-10-8-17(9-11-18)21(26)15-31-23(28)20-5-4-14-25(20)32(29,30)19-12-6-16(2)7-13-19/h6-13,20H,3-5,14-15H2,1-2H3,(H,24,27)
InChIKeyWDPBICDKHJPTCV-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.92
Rot. Bonds8

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55305978) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55305978
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-22(27)24-18-10-8-17(9-11-18)21(26)15-31-23(28)20-5-4-14-25(20)32(29,30)19-12-6-16(2)7-13-19/h6-13,20H,3-5,14-15H2,1-2H3,(H,24,27)
InChIKeyWDPBICDKHJPTCV-UHFFFAOYSA-N
XLogP2.92
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51920775
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 40942099

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55305978) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is WDPBICDKHJPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-3-22(27)24-18-10-8-17(9-11-18)21(26)15-31-23(28)20-5-4-14-25(20)32(29,30)19-12-6-16(2)7-13-19/h6-13,20H,3-5,14-15H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55305978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).