3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid

C15H13FN2O6S — CID 7516484

IUPAC3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13FN2O6S/c16-13-7-4-11(9-14(13)18(21)22)17-25(23,24)12-5-1-10(2-6-12)3-8-15(19)20/h1-2,4-7,9,17H,3,8H2,(H,19,20)
InChIKeyCTSWUWHLFZGIPQ-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.55
Rot. Bonds7

About 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid

3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 7516484) has the molecular formula C15H13FN2O6S and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid
PubChem CID7516484
Molecular FormulaC15H13FN2O6S
Molecular Weight368.34 g/mol
Exact Mass368.05
IUPAC Name3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13FN2O6S/c16-13-7-4-11(9-14(13)18(21)22)17-25(23,24)12-5-1-10(2-6-12)3-8-15(19)20/h1-2,4-7,9,17H,3,8H2,(H,19,20)
InChIKeyCTSWUWHLFZGIPQ-UHFFFAOYSA-N
XLogP2.55
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

3-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516472
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966
3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8860708
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39324428
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide
CID 159690718
3-[4-(dibenzofuran-2-ylsulfamoyl)phenyl]propanoic acid
CID 9235437

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid (CID 7516484) is 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is CTSWUWHLFZGIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O6S/c16-13-7-4-11(9-14(13)18(21)22)17-25(23,24)12-5-1-10(2-6-12)3-8-15(19)20/h1-2,4-7,9,17H,3,8H2,(H,19,20).
What are the key properties of 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 368.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 7516484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).