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

C20H31N3O5S — CID 9435637

IUPAC2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc1OC
InChIInChI=1S/C20H31N3O5S/c1-16-6-8-22(9-7-16)20(24)15-21-10-12-23(13-11-21)29(25,26)17-4-5-18(27-2)19(14-17)28-3/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyVRVSVCUTTGYVBS-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.27
Rot. Bonds6

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

2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 9435637) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID9435637
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc1OC
InChIInChI=1S/C20H31N3O5S/c1-16-6-8-22(9-7-16)20(24)15-21-10-12-23(13-11-21)29(25,26)17-4-5-18(27-2)19(14-17)28-3/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyVRVSVCUTTGYVBS-UHFFFAOYSA-N
XLogP1.27
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
CID 55498364
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 9435637) is 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VRVSVCUTTGYVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-16-6-8-22(9-7-16)20(24)15-21-10-12-23(13-11-21)29(25,26)17-4-5-18(27-2)19(14-17)28-3/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 425.55 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 9435637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).