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

C21H33N3O3S — CID 46614012

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H33N3O3S/c1-4-19-7-5-6-10-23(19)16-21(25)22-11-13-24(14-12-22)28(26,27)20-9-8-17(2)18(3)15-20/h8-9,15,19H,4-7,10-14,16H2,1-3H3
InChIKeyFBXGGAMDPNQLOY-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.40
Rot. Bonds5

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

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 46614012) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone
PubChem CID46614012
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H33N3O3S/c1-4-19-7-5-6-10-23(19)16-21(25)22-11-13-24(14-12-22)28(26,27)20-9-8-17(2)18(3)15-20/h8-9,15,19H,4-7,10-14,16H2,1-3H3
InChIKeyFBXGGAMDPNQLOY-UHFFFAOYSA-N
XLogP2.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-ethylpiperidin-1-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25490815
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 17495380
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
2-[(2R)-2-methylpiperidin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623032
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9327042
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8623270
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone (CID 46614012) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is FBXGGAMDPNQLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-4-19-7-5-6-10-23(19)16-21(25)22-11-13-24(14-12-22)28(26,27)20-9-8-17(2)18(3)15-20/h8-9,15,19H,4-7,10-14,16H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 407.58 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46614012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).