4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid

C16H14ClFN2O6S — CID 50894193

IUPAC4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
SMILESO=C(O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O6S/c17-14-8-5-12(20(23)24)10-15(14)19(9-1-2-16(21)22)27(25,26)13-6-3-11(18)4-7-13/h3-8,10H,1-2,9H2,(H,21,22)
InChIKeyDIDBFIQRHSYENA-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.45
Rot. Bonds8

About 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid

4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid (PubChem CID 50894193) has the molecular formula C16H14ClFN2O6S and a molecular weight of 416.81 g/mol. Its IUPAC name is 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
PubChem CID50894193
Molecular FormulaC16H14ClFN2O6S
Molecular Weight416.81 g/mol
Exact Mass416.02
IUPAC Name4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
SMILESO=C(O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O6S/c17-14-8-5-12(20(23)24)10-15(14)19(9-1-2-16(21)22)27(25,26)13-6-3-11(18)4-7-13/h3-8,10H,1-2,9H2,(H,21,22)
InChIKeyDIDBFIQRHSYENA-UHFFFAOYSA-N
XLogP3.45
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.45
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

N-(2-chloro-5-nitrophenyl)-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50894131
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
CID 50894227
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
CID 50894161
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid?
The IUPAC name of 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid (CID 50894193) is 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid?
The canonical SMILES for 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid is O=C(O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid?
The InChIKey is DIDBFIQRHSYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O6S/c17-14-8-5-12(20(23)24)10-15(14)19(9-1-2-16(21)22)27(25,26)13-6-3-11(18)4-7-13/h3-8,10H,1-2,9H2,(H,21,22).
What are the key properties of 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid?
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid has a molecular weight of 416.81 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid is sourced from PubChem (CID 50894193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).