2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione

C17H21N3O6S — CID 15142116

IUPAC2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(C(C(=O)N1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C17H21N3O6S/c21-16(18-9-3-4-10-18)15(17(22)19-11-5-6-12-19)27(25,26)14-8-2-1-7-13(14)20(23)24/h1-2,7-8,15H,3-6,9-12H2
InChIKeyLJXBCEQBIUNXAX-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.98
Rot. Bonds5

About 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione

2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione (PubChem CID 15142116) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
PubChem CID15142116
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(C(C(=O)N1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C17H21N3O6S/c21-16(18-9-3-4-10-18)15(17(22)19-11-5-6-12-19)27(25,26)14-8-2-1-7-13(14)20(23)24/h1-2,7-8,15H,3-6,9-12H2
InChIKeyLJXBCEQBIUNXAX-UHFFFAOYSA-N
XLogP0.98
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
2-(2-hydroxyphenyl)-2-(2-nitrophenyl)-1-piperidin-1-ylethanone
CID 102143423
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 32682697
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 94820256
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione?
The IUPAC name of 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione (CID 15142116) is 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione?
The canonical SMILES for 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione is O=C(C(C(=O)N1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione?
The InChIKey is LJXBCEQBIUNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c21-16(18-9-3-4-10-18)15(17(22)19-11-5-6-12-19)27(25,26)14-8-2-1-7-13(14)20(23)24/h1-2,7-8,15H,3-6,9-12H2.
What are the key properties of 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione?
2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione has a molecular weight of 395.44 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 15142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).