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

C15H16ClFN4O2S2 — CID 133358366

IUPAC5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C15H16ClFN4O2S2/c16-12-9-11(3-4-13(12)17)25(22,23)21-7-5-20(6-8-21)15-18-14(19-24-15)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChIKeyNLVDHEHAZVDTHQ-UHFFFAOYSA-N
MW402.90 g/mol
LogP2.72
Rot. Bonds4

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

5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 133358366) has the molecular formula C15H16ClFN4O2S2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID133358366
Molecular FormulaC15H16ClFN4O2S2
Molecular Weight402.90 g/mol
Exact Mass402.04
IUPAC Name5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C15H16ClFN4O2S2/c16-12-9-11(3-4-13(12)17)25(22,23)21-7-5-20(6-8-21)15-18-14(19-24-15)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChIKeyNLVDHEHAZVDTHQ-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.72
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-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole (CID 133358366) is 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2nc(C3CC3)ns2)CC1.
What is the InChIKey of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is NLVDHEHAZVDTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2S2/c16-12-9-11(3-4-13(12)17)25(22,23)21-7-5-20(6-8-21)15-18-14(19-24-15)10-1-2-10/h3-4,9-10H,1-2,5-8H2.
What are the key properties of 5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 402.90 g/mol, XLogP of 2.72, 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-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 133358366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).