2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide

C19H16Cl2FN5O3S2 — CID 100632356

IUPAC2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2FN5O3S2/c20-12-5-6-13(14(21)11-12)17(28)23-18-24-25-19(31-18)32(29,30)27-9-7-26(8-10-27)16-4-2-1-3-15(16)22/h1-6,11H,7-10H2,(H,23,24,28)
InChIKeyZBTUPVXIHPBMOR-UHFFFAOYSA-N
MW516.41 g/mol
LogP3.75
Rot. Bonds5

About 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100632356) has the molecular formula C19H16Cl2FN5O3S2 and a molecular weight of 516.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100632356
Molecular FormulaC19H16Cl2FN5O3S2
Molecular Weight516.41 g/mol
Exact Mass515.01
IUPAC Name2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2FN5O3S2/c20-12-5-6-13(14(21)11-12)17(28)23-18-24-25-19(31-18)32(29,30)27-9-7-26(8-10-27)16-4-2-1-3-15(16)22/h1-6,11H,7-10H2,(H,23,24,28)
InChIKeyZBTUPVXIHPBMOR-UHFFFAOYSA-N
XLogP3.75
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017392
4-chloro-N-(5-{[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017363
N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017369
3-fluoro-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017375
N-(5-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
CID 16017394
2-Chloro-N-{5-[ethyl(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 16017416
2-Chloro-N-[5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017466
2-chloro-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16017495
N-{5-[(4-Chlorophenyl)(ethyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylbenzamide
CID 16017606
N-(5-{[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017361
2-Chloro-N-[5-(2,3-dihydro-1H-indole-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017404
4-Chloro-N-[5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017462

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (CID 100632356) is 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZBTUPVXIHPBMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5O3S2/c20-12-5-6-13(14(21)11-12)17(28)23-18-24-25-19(31-18)32(29,30)27-9-7-26(8-10-27)16-4-2-1-3-15(16)22/h1-6,11H,7-10H2,(H,23,24,28).
What are the key properties of 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 516.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100632356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).