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

C19H17ClFN5O3S2 — CID 100546130

IUPAC4-chloro-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)cc1
InChIInChI=1S/C19H17ClFN5O3S2/c20-14-7-5-13(6-8-14)17(27)22-18-23-24-19(30-18)31(28,29)26-11-9-25(10-12-26)16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,22,23,27)
InChIKeyITAOYFDAQUMIJT-UHFFFAOYSA-N
MW481.96 g/mol
LogP3.09
Rot. Bonds5

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

4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100546130) has the molecular formula C19H17ClFN5O3S2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100546130
Molecular FormulaC19H17ClFN5O3S2
Molecular Weight481.96 g/mol
Exact Mass481.04
IUPAC Name4-chloro-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)cc1
InChIInChI=1S/C19H17ClFN5O3S2/c20-14-7-5-13(6-8-14)17(27)22-18-23-24-19(30-18)31(28,29)26-11-9-25(10-12-26)16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,22,23,27)
InChIKeyITAOYFDAQUMIJT-UHFFFAOYSA-N
XLogP3.09
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (CID 100546130) is 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-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)cc1.
What is the InChIKey of 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ITAOYFDAQUMIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3S2/c20-14-7-5-13(6-8-14)17(27)22-18-23-24-19(30-18)31(28,29)26-11-9-25(10-12-26)16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,22,23,27).
What are the key properties of 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 481.96 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100546130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).