3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole

C18H17F2N3O3S — CID 46379757

IUPAC3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C18H17F2N3O3S/c19-13-5-6-15(20)18(11-13)27(24,25)23-9-7-22(8-10-23)12-16-14-3-1-2-4-17(14)26-21-16/h1-6,11H,7-10,12H2
InChIKeyHSGQQSAWLRXMLV-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.61
Rot. Bonds4

About 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole

3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 46379757) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID46379757
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C18H17F2N3O3S/c19-13-5-6-15(20)18(11-13)27(24,25)23-9-7-22(8-10-23)12-16-14-3-1-2-4-17(14)26-21-16/h1-6,11H,7-10,12H2
InChIKeyHSGQQSAWLRXMLV-UHFFFAOYSA-N
XLogP2.61
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379731
3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
CID 20972280
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8797199
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971
1-(2,5-difluorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683012
1-(2,5-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 8796966
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 8796754
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole (CID 46379757) is 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole is O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is HSGQQSAWLRXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c19-13-5-6-15(20)18(11-13)27(24,25)23-9-7-22(8-10-23)12-16-14-3-1-2-4-17(14)26-21-16/h1-6,11H,7-10,12H2.
What are the key properties of 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 393.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 46379757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).