6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one

C20H20N2O5S — CID 44825299

IUPAC6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)CC2)cc1
InChIInChI=1S/C20H20N2O5S/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)28(25,26)18-7-4-16-13-27-20(24)19(16)12-18/h2-7,12H,8-11,13H2,1H3
InChIKeyOBVCIUBJKAXIMB-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.07
Rot. Bonds4

About 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one

6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one (PubChem CID 44825299) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
PubChem CID44825299
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)CC2)cc1
InChIInChI=1S/C20H20N2O5S/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)28(25,26)18-7-4-16-13-27-20(24)19(16)12-18/h2-7,12H,8-11,13H2,1H3
InChIKeyOBVCIUBJKAXIMB-UHFFFAOYSA-N
XLogP2.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 46394161
1-[4-[4-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 20853209
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 2052107
ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515771
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 56691434
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 113078159
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one (CID 44825299) is 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)CC2)cc1.
What is the InChIKey of 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The InChIKey is OBVCIUBJKAXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)28(25,26)18-7-4-16-13-27-20(24)19(16)12-18/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one has a molecular weight of 400.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 44825299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).