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

C17H16FN3O5S — CID 16919680

IUPACN-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
SMILESO=C1CC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O5S/c18-13-1-3-14(4-2-13)20-11-12(9-17(20)22)10-19-27(25,26)16-7-5-15(6-8-16)21(23)24/h1-8,12,19H,9-11H2
InChIKeyHQZMNFHCYLWLHR-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.07
Rot. Bonds6

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

N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 16919680) 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]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
PubChem CID16919680
Molecular FormulaC17H16FN3O5S
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC NameN-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
SMILESO=C1CC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O5S/c18-13-1-3-14(4-2-13)20-11-12(9-17(20)22)10-19-27(25,26)16-7-5-15(6-8-16)21(23)24/h1-8,12,19H,9-11H2
InChIKeyHQZMNFHCYLWLHR-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

4-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912146
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919718
4-chloro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912142
4-fluoro-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911714
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919698
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919638
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16919707
3-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919694
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 40912404
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 16919671
2-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912170
N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911700

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide (CID 16919680) is N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide is O=C1CC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc(F)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is HQZMNFHCYLWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5S/c18-13-1-3-14(4-2-13)20-11-12(9-17(20)22)10-19-27(25,26)16-7-5-15(6-8-16)21(23)24/h1-8,12,19H,9-11H2.
What are the key properties of N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide?
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-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]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 16919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).