1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C20H22F2N2O5S — CID 38565278

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1OC
InChIInChI=1S/C20H22F2N2O5S/c1-28-17-7-6-14(12-18(17)29-2)13-19(25)23-8-10-24(11-9-23)30(26,27)20-15(21)4-3-5-16(20)22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyKCFADYNQQIPWLH-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.06
Rot. Bonds6

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 38565278) has the molecular formula C20H22F2N2O5S and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID38565278
Molecular FormulaC20H22F2N2O5S
Molecular Weight440.47 g/mol
Exact Mass440.12
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1OC
InChIInChI=1S/C20H22F2N2O5S/c1-28-17-7-6-14(12-18(17)29-2)13-19(25)23-8-10-24(11-9-23)30(26,27)20-15(21)4-3-5-16(20)22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyKCFADYNQQIPWLH-UHFFFAOYSA-N
XLogP2.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 110639019
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 38522553
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 38565278) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1OC.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is KCFADYNQQIPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O5S/c1-28-17-7-6-14(12-18(17)29-2)13-19(25)23-8-10-24(11-9-23)30(26,27)20-15(21)4-3-5-16(20)22/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 440.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 38565278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).