4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid

C15H11FN2O5S3 — CID 167476503

IUPAC4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C15H11FN2O5S3/c16-11-3-1-10(2-4-11)15-17-9-14(24-15)25(19,20)18-12-5-7-13(8-6-12)26(21,22)23/h1-9,18H,(H,21,22,23)
InChIKeyZIACQWQWTRCYIG-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.00
Rot. Bonds5

About 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid (PubChem CID 167476503) has the molecular formula C15H11FN2O5S3 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid
PubChem CID167476503
Molecular FormulaC15H11FN2O5S3
Molecular Weight414.46 g/mol
Exact Mass413.98
IUPAC Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C15H11FN2O5S3/c16-11-3-1-10(2-4-11)15-17-9-14(24-15)25(19,20)18-12-5-7-13(8-6-12)26(21,22)23/h1-9,18H,(H,21,22,23)
InChIKeyZIACQWQWTRCYIG-UHFFFAOYSA-N
XLogP3.00
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid with MolForge

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Related Compounds

US12384753, Example 111
CID 167475962
US12384753, Example 24
CID 167476036
Thiazolylsulfanilamide
CID 68809153
N-[4-(1,3-thiazol-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 9110421
4-fluoro-N-[4-(thiazol-2-yl)benzyl]benzenesulfonamide
CID 54773958
N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 59230400
N-(4-(2-((Trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)benzene sulfonamide
CID 66609774
2,4-Difluoro-N-(4-(2-((trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)benzenesulfonamide
CID 66610552
2-(5-Fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 68657737
4-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 141002807
(4-Fluorophenyl)-[[4-(1,3-thiazol-2-yl)phenyl]methyl]sulfamic acid
CID 141245007
N-(3,5-difluorophenyl)-5-(1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 141437582

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid (CID 167476503) is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid is O=S(=O)(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid?
The InChIKey is ZIACQWQWTRCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O5S3/c16-11-3-1-10(2-4-11)15-17-9-14(24-15)25(19,20)18-12-5-7-13(8-6-12)26(21,22)23/h1-9,18H,(H,21,22,23).
What are the key properties of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid?
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid has a molecular weight of 414.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 167476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).