2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C22H25FN2O5S — CID 2551561

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2O1
InChIInChI=1S/C22H25FN2O5S/c1-22(2)14-16-4-3-5-19(21(16)30-22)29-15-20(26)24-10-12-25(13-11-24)31(27,28)18-8-6-17(23)7-9-18/h3-9H,10-15H2,1-2H3
InChIKeyOKBNSEHLVQQQHB-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.45
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2551561) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2551561
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2O1
InChIInChI=1S/C22H25FN2O5S/c1-22(2)14-16-4-3-5-19(21(16)30-22)29-15-20(26)24-10-12-25(13-11-24)31(27,28)18-8-6-17(23)7-9-18/h3-9H,10-15H2,1-2H3
InChIKeyOKBNSEHLVQQQHB-UHFFFAOYSA-N
XLogP2.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 2551561) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OKBNSEHLVQQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-22(2)14-16-4-3-5-19(21(16)30-22)29-15-20(26)24-10-12-25(13-11-24)31(27,28)18-8-6-17(23)7-9-18/h3-9H,10-15H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 448.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2551561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).