1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

C18H26F2N3O3S+ — CID 8557991

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1
InChIInChI=1S/C18H25F2N3O3S/c1-14-5-7-21(8-6-14)13-17(24)22-9-11-23(12-10-22)27(25,26)18-15(19)3-2-4-16(18)20/h2-4,14H,5-13H2,1H3/p+1
InChIKeySKEQXTVZUIEXLY-UHFFFAOYSA-O
MW402.49 g/mol
LogP0.11
Rot. Bonds4

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 8557991) has the molecular formula C18H26F2N3O3S+ and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
PubChem CID8557991
Molecular FormulaC18H26F2N3O3S+
Molecular Weight402.49 g/mol
Exact Mass402.17
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1
InChIInChI=1S/C18H25F2N3O3S/c1-14-5-7-21(8-6-14)13-17(24)22-9-11-23(12-10-22)27(25,26)18-15(19)3-2-4-16(18)20/h2-4,14H,5-13H2,1H3/p+1
InChIKeySKEQXTVZUIEXLY-UHFFFAOYSA-O
XLogP0.11
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931839
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperidin-1-yl)pyridazine
CID 122336222
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904708
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55344206
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931891
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
N-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55623713
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone (CID 8557991) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone is CC1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is SKEQXTVZUIEXLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25F2N3O3S/c1-14-5-7-21(8-6-14)13-17(24)22-9-11-23(12-10-22)27(25,26)18-15(19)3-2-4-16(18)20/h2-4,14H,5-13H2,1H3/p+1.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 402.49 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8557991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).