2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

C21H31N3O4S — CID 8642621

IUPAC2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-19-6-4-5-11-24(19)21(26)16-22-12-14-23(15-13-22)29(27,28)20-9-7-18(8-10-20)17(2)25/h7-10,19H,3-6,11-16H2,1-2H3/t19-/m1/s1
InChIKeySALGIXCEOWRDDL-LJQANCHMSA-N
MW421.56 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 8642621) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
PubChem CID8642621
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-19-6-4-5-11-24(19)21(26)16-22-12-14-23(15-13-22)29(27,28)20-9-7-18(8-10-20)17(2)25/h7-10,19H,3-6,11-16H2,1-2H3/t19-/m1/s1
InChIKeySALGIXCEOWRDDL-LJQANCHMSA-N
XLogP1.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
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
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119649791
2-(4-acetylpiperazin-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 108996084
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-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
N-(4-acetylphenyl)-N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113145419
1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 124726657
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55961564
1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-5-pyrrolidin-1-ylsulfonylindol-2-one
CID 50767720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (CID 8642621) is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is CC[C@@H]1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is SALGIXCEOWRDDL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-19-6-4-5-11-24(19)21(26)16-22-12-14-23(15-13-22)29(27,28)20-9-7-18(8-10-20)17(2)25/h7-10,19H,3-6,11-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 421.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8642621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).