N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide

C17H16FN3O5S — CID 16919698

IUPACN-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
SMILESO=C1CC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O5S/c18-13-5-7-14(8-6-13)20-11-12(9-17(20)22)10-19-27(25,26)16-4-2-1-3-15(16)21(23)24/h1-8,12,19H,9-11H2
InChIKeyDFDOAZOXKIWVCA-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.07
Rot. Bonds6

About N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide

N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 16919698) has the molecular formula C17H16FN3O5S and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
PubChem CID16919698
Molecular FormulaC17H16FN3O5S
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC NameN-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
SMILESO=C1CC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O5S/c18-13-5-7-14(8-6-13)20-11-12(9-17(20)22)10-19-27(25,26)16-4-2-1-3-15(16)21(23)24/h1-8,12,19H,9-11H2
InChIKeyDFDOAZOXKIWVCA-UHFFFAOYSA-N
XLogP2.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912170
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919658
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 16919680
4-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912146
4-fluoro-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911714
2,4-difluoro-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 16919575
4-chloro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912142
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919718
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 40912201
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]thiophene-2-sulfonamide
CID 16919684
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 16919671
3-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919694

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide (CID 16919698) is N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide is O=C1CC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1c1ccc(F)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is DFDOAZOXKIWVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5S/c18-13-5-7-14(8-6-13)20-11-12(9-17(20)22)10-19-27(25,26)16-4-2-1-3-15(16)21(23)24/h1-8,12,19H,9-11H2.
What are the key properties of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 393.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 16919698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).