[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate

C21H12BrF2N3O4S2 — CID 175498821

IUPAC[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate
SMILESO=C(Nc1nnc(-c2ccc(OS(=O)(=O)c3ccccc3Br)cc2)s1)c1c(F)cccc1F
InChIInChI=1S/C21H12BrF2N3O4S2/c22-14-4-1-2-7-17(14)33(29,30)31-13-10-8-12(9-11-13)20-26-27-21(32-20)25-19(28)18-15(23)5-3-6-16(18)24/h1-11H,(H,25,27,28)
InChIKeyUUMXIQGHAGIWDX-UHFFFAOYSA-N
MW552.38 g/mol
LogP5.27
Rot. Bonds6

About [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate

[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate (PubChem CID 175498821) has the molecular formula C21H12BrF2N3O4S2 and a molecular weight of 552.38 g/mol. Its IUPAC name is [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate.

Molecular Properties

Compound Name[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate
PubChem CID175498821
Molecular FormulaC21H12BrF2N3O4S2
Molecular Weight552.38 g/mol
Exact Mass550.94
IUPAC Name[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate
SMILESO=C(Nc1nnc(-c2ccc(OS(=O)(=O)c3ccccc3Br)cc2)s1)c1c(F)cccc1F
InChIInChI=1S/C21H12BrF2N3O4S2/c22-14-4-1-2-7-17(14)33(29,30)31-13-10-8-12(9-11-13)20-26-27-21(32-20)25-19(28)18-15(23)5-3-6-16(18)24/h1-11H,(H,25,27,28)
InChIKeyUUMXIQGHAGIWDX-UHFFFAOYSA-N
XLogP5.27
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
N-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2,6-difluorobenzamide
CID 134095579
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 23966330
2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-fluorobenzamide
CID 113250709
2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 171344955
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 155943154
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131
4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 155943213
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
N-[5-(3,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethylbenzamide
CID 23458640
2-bromo-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191838

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate?
The IUPAC name of [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate (CID 175498821) is [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate.
What is the SMILES notation for [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate?
The canonical SMILES for [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate is O=C(Nc1nnc(-c2ccc(OS(=O)(=O)c3ccccc3Br)cc2)s1)c1c(F)cccc1F.
What is the InChIKey of [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate?
The InChIKey is UUMXIQGHAGIWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF2N3O4S2/c22-14-4-1-2-7-17(14)33(29,30)31-13-10-8-12(9-11-13)20-26-27-21(32-20)25-19(28)18-15(23)5-3-6-16(18)24/h1-11H,(H,25,27,28).
What are the key properties of [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate?
[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate has a molecular weight of 552.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate is sourced from PubChem (CID 175498821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).