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

C18H18F2N3O3S+ — CID 8797178

IUPAC2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CC[NH+](Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C18H17F2N3O3S/c19-13-5-6-14(20)17(11-13)27(24,25)23-9-7-22(8-10-23)12-18-21-15-3-1-2-4-16(15)26-18/h1-6,11H,7-10,12H2/p+1
InChIKeyLTCZENROUBKPQL-UHFFFAOYSA-O
MW394.42 g/mol
LogP1.20
Rot. Bonds4

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

2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole (PubChem CID 8797178) has the molecular formula C18H18F2N3O3S+ and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole
PubChem CID8797178
Molecular FormulaC18H18F2N3O3S+
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CC[NH+](Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C18H17F2N3O3S/c19-13-5-6-14(20)17(11-13)27(24,25)23-9-7-22(8-10-23)12-18-21-15-3-1-2-4-16(15)26-18/h1-6,11H,7-10,12H2/p+1
InChIKeyLTCZENROUBKPQL-UHFFFAOYSA-O
XLogP1.20
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9347886
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone
CID 9348366
3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379757
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 8796754
3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9428258
2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8797288
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18575330
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
5-(2,5-difluorophenyl)sulfonyl-2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169417013
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 8966508
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole (CID 8797178) is 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole is O=S(=O)(c1cc(F)ccc1F)N1CC[NH+](Cc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is LTCZENROUBKPQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F2N3O3S/c19-13-5-6-14(20)17(11-13)27(24,25)23-9-7-22(8-10-23)12-18-21-15-3-1-2-4-16(15)26-18/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole?
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 394.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 8797178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).