3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid

C21H26FN3O6S — CID 87720879

IUPAC3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid
SMILESCc1cc(NC(CCCCNS(=O)(=O)c2cccc(C(=O)O)c2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C21H26FN3O6S/c1-13-10-16(11-14(2)19(13)22)24-18(20(26)25-29)8-3-4-9-23-32(30,31)17-7-5-6-15(12-17)21(27)28/h5-7,10-12,18,23-24,29H,3-4,8-9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyDHYQMWXRNAFEBQ-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.58
Rot. Bonds11

About 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid

3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid (PubChem CID 87720879) has the molecular formula C21H26FN3O6S and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid
PubChem CID87720879
Molecular FormulaC21H26FN3O6S
Molecular Weight467.52 g/mol
Exact Mass467.15
IUPAC Name3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid
SMILESCc1cc(NC(CCCCNS(=O)(=O)c2cccc(C(=O)O)c2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C21H26FN3O6S/c1-13-10-16(11-14(2)19(13)22)24-18(20(26)25-29)8-3-4-9-23-32(30,31)17-7-5-6-15(12-17)21(27)28/h5-7,10-12,18,23-24,29H,3-4,8-9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyDHYQMWXRNAFEBQ-UHFFFAOYSA-N
XLogP2.58
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid (CID 87720879) is 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid is Cc1cc(NC(CCCCNS(=O)(=O)c2cccc(C(=O)O)c2)C(=O)NO)cc(C)c1F.
What is the InChIKey of 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid?
The InChIKey is DHYQMWXRNAFEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6S/c1-13-10-16(11-14(2)19(13)22)24-18(20(26)25-29)8-3-4-9-23-32(30,31)17-7-5-6-15(12-17)21(27)28/h5-7,10-12,18,23-24,29H,3-4,8-9H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid?
3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid has a molecular weight of 467.52 g/mol, XLogP of 2.58, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 87720879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).