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

C19H27F2N3O3S — CID 55411671

IUPAC2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H27F2N3O3S/c1-2-15-5-3-4-8-24(15)19(25)14-22-9-11-23(12-10-22)28(26,27)16-6-7-17(20)18(21)13-16/h6-7,13,15H,2-5,8-12,14H2,1H3
InChIKeyQSIPSCKKXDCKID-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.06
Rot. Bonds5

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

2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 55411671) has the molecular formula C19H27F2N3O3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID55411671
Molecular FormulaC19H27F2N3O3S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Name2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H27F2N3O3S/c1-2-15-5-3-4-8-24(15)19(25)14-22-9-11-23(12-10-22)28(26,27)16-6-7-17(20)18(21)13-16/h6-7,13,15H,2-5,8-12,14H2,1H3
InChIKeyQSIPSCKKXDCKID-UHFFFAOYSA-N
XLogP2.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8690538
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8796602
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-5-pyrrolidin-1-ylsulfonylindol-2-one
CID 50767720
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55648630
ethyl 5-[4-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851148
2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003679
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8599736
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119649791
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 55411671) is 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is QSIPSCKKXDCKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O3S/c1-2-15-5-3-4-8-24(15)19(25)14-22-9-11-23(12-10-22)28(26,27)16-6-7-17(20)18(21)13-16/h6-7,13,15H,2-5,8-12,14H2,1H3.
What are the key properties of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 415.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).