(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H14FN3O7S — CID 39324428

IUPAC(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C17H14FN3O7S/c18-14-6-1-11(8-15(14)21(25)26)19-29(27,28)13-4-2-12(3-5-13)20-9-10(17(23)24)7-16(20)22/h1-6,8,10,19H,7,9H2,(H,23,24)/t10-/m0/s1
InChIKeyFXCNWCIJTSOZKP-JTQLQIEISA-N
MW423.38 g/mol
LogP1.97
Rot. Bonds6

About (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 39324428) has the molecular formula C17H14FN3O7S and a molecular weight of 423.38 g/mol. Its IUPAC name is (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID39324428
Molecular FormulaC17H14FN3O7S
Molecular Weight423.38 g/mol
Exact Mass423.05
IUPAC Name(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C17H14FN3O7S/c18-14-6-1-11(8-15(14)21(25)26)19-29(27,28)13-4-2-12(3-5-13)20-9-10(17(23)24)7-16(20)22/h1-6,8,10,19H,7,9H2,(H,23,24)/t10-/m0/s1
InChIKeyFXCNWCIJTSOZKP-JTQLQIEISA-N
XLogP1.97
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323493
(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 97256688
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516484
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 39324428) is (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FXCNWCIJTSOZKP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14FN3O7S/c18-14-6-1-11(8-15(14)21(25)26)19-29(27,28)13-4-2-12(3-5-13)20-9-10(17(23)24)7-16(20)22/h1-6,8,10,19H,7,9H2,(H,23,24)/t10-/m0/s1.
What are the key properties of (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 423.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 39324428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).