1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

C25H31Cl2N3O4S — CID 67453670

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31Cl2N3O4S/c26-22-10-6-11-23(27)25(22)35(32,33)30-12-5-4-9-21(30)18-34-19-24(31)29-15-13-28(14-16-29)17-20-7-2-1-3-8-20/h1-3,6-8,10-11,21H,4-5,9,12-19H2
InChIKeySFRRCJIATFQRAU-UHFFFAOYSA-N
MW540.51 g/mol
LogP3.90
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 67453670) has the molecular formula C25H31Cl2N3O4S and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID67453670
Molecular FormulaC25H31Cl2N3O4S
Molecular Weight540.51 g/mol
Exact Mass539.14
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31Cl2N3O4S/c26-22-10-6-11-23(27)25(22)35(32,33)30-12-5-4-9-21(30)18-34-19-24(31)29-15-13-28(14-16-29)17-20-7-2-1-3-8-20/h1-3,6-8,10-11,21H,4-5,9,12-19H2
InChIKeySFRRCJIATFQRAU-UHFFFAOYSA-N
XLogP3.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (CID 67453670) is 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is O=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is SFRRCJIATFQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O4S/c26-22-10-6-11-23(27)25(22)35(32,33)30-12-5-4-9-21(30)18-34-19-24(31)29-15-13-28(14-16-29)17-20-7-2-1-3-8-20/h1-3,6-8,10-11,21H,4-5,9,12-19H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 540.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 67453670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).