4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid

C15H15FN2O5S — CID 21343205

IUPAC4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
SMILESCc1cc([N+](=O)[O-])c(Nc2cc(C)c(S(=O)(=O)O)cc2C)cc1F
InChIInChI=1S/C15H15FN2O5S/c1-8-5-14(18(19)20)13(7-11(8)16)17-12-4-10(3)15(6-9(12)2)24(21,22)23/h4-7,17H,1-3H3,(H,21,22,23)
InChIKeyZWSNKXCMXQVBEJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.65
Rot. Bonds4

About 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid

4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid (PubChem CID 21343205) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
PubChem CID21343205
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
SMILESCc1cc([N+](=O)[O-])c(Nc2cc(C)c(S(=O)(=O)O)cc2C)cc1F
InChIInChI=1S/C15H15FN2O5S/c1-8-5-14(18(19)20)13(7-11(8)16)17-12-4-10(3)15(6-9(12)2)24(21,22)23/h4-7,17H,1-3H3,(H,21,22,23)
InChIKeyZWSNKXCMXQVBEJ-UHFFFAOYSA-N
XLogP3.65
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.65
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid
CID 59105515
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 21343159
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid (CID 21343205) is 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid is Cc1cc([N+](=O)[O-])c(Nc2cc(C)c(S(=O)(=O)O)cc2C)cc1F.
What is the InChIKey of 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid?
The InChIKey is ZWSNKXCMXQVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-8-5-14(18(19)20)13(7-11(8)16)17-12-4-10(3)15(6-9(12)2)24(21,22)23/h4-7,17H,1-3H3,(H,21,22,23).
What are the key properties of 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid?
4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid has a molecular weight of 354.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 21343205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).