1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

C21H21FN2O5S — CID 2664203

IUPAC1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)coc2c1
InChIInChI=1S/C21H21FN2O5S/c1-28-17-4-7-19-15(14-29-20(19)13-17)12-21(25)23-8-10-24(11-9-23)30(26,27)18-5-2-16(22)3-6-18/h2-7,13-14H,8-12H2,1H3
InChIKeyMWAPIIYPALDNNU-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (PubChem CID 2664203) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
PubChem CID2664203
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)coc2c1
InChIInChI=1S/C21H21FN2O5S/c1-28-17-4-7-19-15(14-29-20(19)13-17)12-21(25)23-8-10-24(11-9-23)30(26,27)18-5-2-16(22)3-6-18/h2-7,13-14H,8-12H2,1H3
InChIKeyMWAPIIYPALDNNU-UHFFFAOYSA-N
XLogP2.66
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone with MolForge

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Related Compounds

2-(6-methoxy-1-benzofuran-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3971736
tert-butyl 4-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 34019092
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
4-hydroxy-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251257
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 7922202
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
2-(6-methoxy-1-benzofuran-3-yl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 26065721
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[4-(2-aminoethyl)-4-hydroxypiperidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 136560958
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 55474754
2-(5-methoxy-1-benzofuran-3-yl)-1-pyrrolidin-1-ylethanone
CID 110488784

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (CID 2664203) is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is COc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)coc2c1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The InChIKey is MWAPIIYPALDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-28-17-4-7-19-15(14-29-20(19)13-17)12-21(25)23-8-10-24(11-9-23)30(26,27)18-5-2-16(22)3-6-18/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone has a molecular weight of 432.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 2664203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).