[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate

C17H23N3O7S — CID 42921045

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H23N3O7S/c1-3-9-28(25,26)19-8-4-5-15(19)17(22)27-11-16(21)18-14-10-13(20(23)24)7-6-12(14)2/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,21)
InChIKeyBHKCNDGXADTCOU-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.59
Rot. Bonds8

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 42921045) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID42921045
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H23N3O7S/c1-3-9-28(25,26)19-8-4-5-15(19)17(22)27-11-16(21)18-14-10-13(20(23)24)7-6-12(14)2/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,21)
InChIKeyBHKCNDGXADTCOU-UHFFFAOYSA-N
XLogP1.59
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.59
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-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519
N-(2-hydroxy-5-nitrophenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 75392222
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926815
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(2-benzoylanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55442537
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517289
N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55522382
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727308
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 129375692
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 129375691

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate (CID 42921045) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is BHKCNDGXADTCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-3-9-28(25,26)19-8-4-5-15(19)17(22)27-11-16(21)18-14-10-13(20(23)24)7-6-12(14)2/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,21).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42921045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).