4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C16H15FN4O3S — CID 1076550

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H15FN4O3S/c17-12-4-1-2-6-14(12)20-8-10-21(11-9-20)25(22,23)15-7-3-5-13-16(15)19-24-18-13/h1-7H,8-11H2
InChIKeyQBCITBOVZPWISQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.87
Rot. Bonds3

About 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 1076550) has the molecular formula C16H15FN4O3S and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID1076550
Molecular FormulaC16H15FN4O3S
Molecular Weight362.39 g/mol
Exact Mass362.08
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H15FN4O3S/c17-12-4-1-2-6-14(12)20-8-10-21(11-9-20)25(22,23)15-7-3-5-13-16(15)19-24-18-13/h1-7H,8-11H2
InChIKeyQBCITBOVZPWISQ-UHFFFAOYSA-N
XLogP1.87
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 1076550) is 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is QBCITBOVZPWISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3S/c17-12-4-1-2-6-14(12)20-8-10-21(11-9-20)25(22,23)15-7-3-5-13-16(15)19-24-18-13/h1-7H,8-11H2.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 362.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 1076550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).