4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid

C21H20FN3O7S2 — CID 59105515

IUPAC4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)O)c(C)c2)cc1F
InChIInChI=1S/C21H20FN3O7S2/c1-3-24(16-7-5-4-6-8-16)33(28,29)21-13-19(25(26)27)18(12-17(21)22)23-15-9-10-20(14(2)11-15)34(30,31)32/h4-13,23H,3H2,1-2H3,(H,30,31,32)
InChIKeyAVQZBECLWBSIMX-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid

4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid (PubChem CID 59105515) has the molecular formula C21H20FN3O7S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid
PubChem CID59105515
Molecular FormulaC21H20FN3O7S2
Molecular Weight509.54 g/mol
Exact Mass509.07
IUPAC Name4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)O)c(C)c2)cc1F
InChIInChI=1S/C21H20FN3O7S2/c1-3-24(16-7-5-4-6-8-16)33(28,29)21-13-19(25(26)27)18(12-17(21)22)23-15-9-10-20(14(2)11-15)34(30,31)32/h4-13,23H,3H2,1-2H3,(H,30,31,32)
InChIKeyAVQZBECLWBSIMX-UHFFFAOYSA-N
XLogP4.25
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
CID 21343205
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
N-[4-chloro-3-[ethyl(phenyl)sulfamoyl]phenyl]-2-(2-nitrophenyl)acetamide
CID 35729144
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
N-(3-chloro-4-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1310867
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
2-fluoro-N-(2-hydroxyethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 111104648
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(3-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1318812
N-(3-chlorophenyl)-3-[ethyl(phenyl)sulfamoyl]-4-fluorobenzamide
CID 5169190
N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 167914304

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid (CID 59105515) is 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid is CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)O)c(C)c2)cc1F.
What is the InChIKey of 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid?
The InChIKey is AVQZBECLWBSIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O7S2/c1-3-24(16-7-5-4-6-8-16)33(28,29)21-13-19(25(26)27)18(12-17(21)22)23-15-9-10-20(14(2)11-15)34(30,31)32/h4-13,23H,3H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid?
4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid has a molecular weight of 509.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 59105515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).