1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C20H23FN2O5S — CID 3674711

IUPAC1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H23FN2O5S/c1-27-19-8-3-15(13-20(19)28-2)18(24)14-22-9-11-23(12-10-22)29(25,26)17-6-4-16(21)5-7-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBIWVSKZZRRXHEM-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.03
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 3674711) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID3674711
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H23FN2O5S/c1-27-19-8-3-15(13-20(19)28-2)18(24)14-22-9-11-23(12-10-22)29(25,26)17-6-4-16(21)5-7-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBIWVSKZZRRXHEM-UHFFFAOYSA-N
XLogP2.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366487
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44827353

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 3674711) is 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BIWVSKZZRRXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-27-19-8-3-15(13-20(19)28-2)18(24)14-22-9-11-23(12-10-22)29(25,26)17-6-4-16(21)5-7-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 422.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 3674711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).