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

C24H28N2O5S — CID 4779705

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)c2O1
InChIInChI=1S/C24H28N2O5S/c1-24(2)17-20-9-6-10-21(23(20)31-24)30-18-22(27)25-12-14-26(15-13-25)32(28,29)16-11-19-7-4-3-5-8-19/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyIWBOQNUTWFKHCZ-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.92
Rot. Bonds6

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

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 4779705) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
PubChem CID4779705
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)c2O1
InChIInChI=1S/C24H28N2O5S/c1-24(2)17-20-9-6-10-21(23(20)31-24)30-18-22(27)25-12-14-26(15-13-25)32(28,29)16-11-19-7-4-3-5-8-19/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyIWBOQNUTWFKHCZ-UHFFFAOYSA-N
XLogP2.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 2579941
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 8551288
2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112800709
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
(2-morpholin-4-yl-2-oxoethyl) 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855749
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 90594891
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55637211

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone (CID 4779705) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is IWBOQNUTWFKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-24(2)17-20-9-6-10-21(23(20)31-24)30-18-22(27)25-12-14-26(15-13-25)32(28,29)16-11-19-7-4-3-5-8-19/h3-11,16H,12-15,17-18H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 456.56 g/mol, XLogP of 2.92, 6 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-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4779705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).