[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

C20H19FN2O4S — CID 55929837

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2c1
InChIInChI=1S/C20H19FN2O4S/c1-14-5-6-18-15(11-14)12-19(27-18)20(24)22-7-9-23(10-8-22)28(25,26)17-4-2-3-16(21)13-17/h2-6,11-13H,7-10H2,1H3
InChIKeyPBGXWTBJGWETPF-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.03
Rot. Bonds3

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

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 55929837) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID55929837
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2c1
InChIInChI=1S/C20H19FN2O4S/c1-14-5-6-18-15(11-14)12-19(27-18)20(24)22-7-9-23(10-8-22)28(25,26)17-4-2-3-16(21)13-17/h2-6,11-13H,7-10H2,1H3
InChIKeyPBGXWTBJGWETPF-UHFFFAOYSA-N
XLogP3.03
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9369945
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929335
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 46431094
5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 55929633
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-one
CID 55012658
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
(5-fluoro-2-methoxyphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31305536
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 55929837) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2c1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is PBGXWTBJGWETPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-14-5-6-18-15(11-14)12-19(27-18)20(24)22-7-9-23(10-8-22)28(25,26)17-4-2-3-16(21)13-17/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 402.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 55929837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).