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

C17H17FN4O3S — CID 17378915

IUPAC4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H17FN4O3S/c18-14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)26(23,24)16-6-2-5-15-17(16)20-25-19-15/h1-6,11H,7-10,12H2
InChIKeyIYHOVHSZDHIIEL-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.87
Rot. Bonds4

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

4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 17378915) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID17378915
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H17FN4O3S/c18-14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)26(23,24)16-6-2-5-15-17(16)20-25-19-15/h1-6,11H,7-10,12H2
InChIKeyIYHOVHSZDHIIEL-UHFFFAOYSA-N
XLogP1.87
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 4140904
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56911032
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073
4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22208364
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 19684653

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 17378915) is 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is IYHOVHSZDHIIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c18-14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)26(23,24)16-6-2-5-15-17(16)20-25-19-15/h1-6,11H,7-10,12H2.
What are the key properties of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 376.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 17378915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).