5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole

C15H18ClFN4O2S2 — CID 133358367

IUPAC5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C15H18ClFN4O2S2/c1-10(2)14-18-15(24-19-14)20-5-7-21(8-6-20)25(22,23)11-3-4-13(17)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyPQPDUZRJEZKJBH-UHFFFAOYSA-N
MW404.92 g/mol
LogP2.96
Rot. Bonds4

About 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole

5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 133358367) has the molecular formula C15H18ClFN4O2S2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID133358367
Molecular FormulaC15H18ClFN4O2S2
Molecular Weight404.92 g/mol
Exact Mass404.05
IUPAC Name5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C15H18ClFN4O2S2/c1-10(2)14-18-15(24-19-14)20-5-7-21(8-6-20)25(22,23)11-3-4-13(17)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyPQPDUZRJEZKJBH-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole (CID 133358367) is 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is PQPDUZRJEZKJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2S2/c1-10(2)14-18-15(24-19-14)20-5-7-21(8-6-20)25(22,23)11-3-4-13(17)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 404.92 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 133358367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).