3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C19H19FN4O4S — CID 3242455

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN4O4S/c20-14-4-6-15(7-5-14)23-9-11-24(12-10-23)18(25)8-13-29(26,27)17-3-1-2-16-19(17)22-28-21-16/h1-7H,8-13H2
InChIKeyDBKOFNJEFKADGJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.87
Rot. Bonds5

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 3242455) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID3242455
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN4O4S/c20-14-4-6-15(7-5-14)23-9-11-24(12-10-23)18(25)8-13-29(26,27)17-3-1-2-16-19(17)22-28-21-16/h1-7H,8-13H2
InChIKeyDBKOFNJEFKADGJ-UHFFFAOYSA-N
XLogP1.87
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 3242455) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DBKOFNJEFKADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c20-14-4-6-15(7-5-14)23-9-11-24(12-10-23)18(25)8-13-29(26,27)17-3-1-2-16-19(17)22-28-21-16/h1-7H,8-13H2.
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 418.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3242455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).