[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H25N3O7S — CID 46517289

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H25N3O7S/c1-14-11-15(2)21(16(3)12-14)33(30,31)24-10-6-9-19(24)22(27)32-13-20(26)23-17-7-4-5-8-18(17)25(28)29/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3,(H,23,26)
InChIKeyJGOHDJUPGUMZHI-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.86
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 46517289) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID46517289
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H25N3O7S/c1-14-11-15(2)21(16(3)12-14)33(30,31)24-10-6-9-19(24)22(27)32-13-20(26)23-17-7-4-5-8-18(17)25(28)29/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3,(H,23,26)
InChIKeyJGOHDJUPGUMZHI-UHFFFAOYSA-N
XLogP2.86
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517317
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529291
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529364
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517279
N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55522382
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921045
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 46517289) is [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JGOHDJUPGUMZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-14-11-15(2)21(16(3)12-14)33(30,31)24-10-6-9-19(24)22(27)32-13-20(26)23-17-7-4-5-8-18(17)25(28)29/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3,(H,23,26).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46517289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).