[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone

C21H20F2N2O5S — CID 55389652

IUPAC[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c(C)c2c1
InChIInChI=1S/C21H20F2N2O5S/c1-13-16-12-15(29-2)4-6-18(16)30-20(13)21(26)24-7-9-25(10-8-24)31(27,28)19-11-14(22)3-5-17(19)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyANHLKYYSQLBSCN-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.17
Rot. Bonds4

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

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 55389652) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID55389652
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c(C)c2c1
InChIInChI=1S/C21H20F2N2O5S/c1-13-16-12-15(29-2)4-6-18(16)30-20(13)21(26)24-7-9-25(10-8-24)31(27,28)19-11-14(22)3-5-17(19)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyANHLKYYSQLBSCN-UHFFFAOYSA-N
XLogP3.17
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9077758
methyl 4-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691926
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 18118416
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040
(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 27364713
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 41275105
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
1-[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868286
(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862268
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78868151

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone (CID 55389652) is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone is COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c(C)c2c1.
What is the InChIKey of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is ANHLKYYSQLBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-13-16-12-15(29-2)4-6-18(16)30-20(13)21(26)24-7-9-25(10-8-24)31(27,28)19-11-14(22)3-5-17(19)23/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 450.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 55389652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).