N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide

C19H26FN5O6S — CID 55571165

IUPACN,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)CC1
InChIInChI=1S/C19H26FN5O6S/c1-3-22(4-2)32(30,31)23-9-7-21(8-10-23)19(27)14-11-18(26)24(13-14)15-5-6-16(20)17(12-15)25(28)29/h5-6,12,14H,3-4,7-11,13H2,1-2H3
InChIKeyWPUDSQDCRFRFKV-UHFFFAOYSA-N
MW471.51 g/mol
LogP0.82
Rot. Bonds7

About N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide

N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide (PubChem CID 55571165) has the molecular formula C19H26FN5O6S and a molecular weight of 471.51 g/mol. Its IUPAC name is N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide
PubChem CID55571165
Molecular FormulaC19H26FN5O6S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC NameN,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)CC1
InChIInChI=1S/C19H26FN5O6S/c1-3-22(4-2)32(30,31)23-9-7-21(8-10-23)19(27)14-11-18(26)24(13-14)15-5-6-16(20)17(12-15)25(28)29/h5-6,12,14H,3-4,7-11,13H2,1-2H3
InChIKeyWPUDSQDCRFRFKV-UHFFFAOYSA-N
XLogP0.82
TPSA124.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 55807852
4-(8-ethyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 166206560
N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55787698
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 166199165
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
N-cyclohexyl-1-(4-fluoro-3-nitrophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55537021
4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 167809989
4-(3,4-dihydro-2H-1,6-naphthyridine-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 167784016
N,N-diethyl-4-[(4R)-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 51565671
1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46563053
(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39324428

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide (CID 55571165) is N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)CC1.
What is the InChIKey of N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide?
The InChIKey is WPUDSQDCRFRFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O6S/c1-3-22(4-2)32(30,31)23-9-7-21(8-10-23)19(27)14-11-18(26)24(13-14)15-5-6-16(20)17(12-15)25(28)29/h5-6,12,14H,3-4,7-11,13H2,1-2H3.
What are the key properties of N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide has a molecular weight of 471.51 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide is sourced from PubChem (CID 55571165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).