1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

C27H36ClN3O4S — CID 67453894

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCc1cc(S(=O)(=O)N2CCCCC2COCC(=O)N2CCN(Cc3ccccc3)CC2)c(C)cc1Cl
InChIInChI=1S/C27H36ClN3O4S/c1-21-17-26(22(2)16-25(21)28)36(33,34)31-11-7-6-10-24(31)19-35-20-27(32)30-14-12-29(13-15-30)18-23-8-4-3-5-9-23/h3-5,8-9,16-17,24H,6-7,10-15,18-20H2,1-2H3
InChIKeyHLWZVDXQMCCUAF-UHFFFAOYSA-N
MW534.12 g/mol
LogP3.86
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 67453894) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID67453894
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCc1cc(S(=O)(=O)N2CCCCC2COCC(=O)N2CCN(Cc3ccccc3)CC2)c(C)cc1Cl
InChIInChI=1S/C27H36ClN3O4S/c1-21-17-26(22(2)16-25(21)28)36(33,34)31-11-7-6-10-24(31)19-35-20-27(32)30-14-12-29(13-15-30)18-23-8-4-3-5-9-23/h3-5,8-9,16-17,24H,6-7,10-15,18-20H2,1-2H3
InChIKeyHLWZVDXQMCCUAF-UHFFFAOYSA-N
XLogP3.86
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 53.86
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-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (CID 67453894) is 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is Cc1cc(S(=O)(=O)N2CCCCC2COCC(=O)N2CCN(Cc3ccccc3)CC2)c(C)cc1Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is HLWZVDXQMCCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-21-17-26(22(2)16-25(21)28)36(33,34)31-11-7-6-10-24(31)19-35-20-27(32)30-14-12-29(13-15-30)18-23-8-4-3-5-9-23/h3-5,8-9,16-17,24H,6-7,10-15,18-20H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 534.12 g/mol, XLogP of 3.86, 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-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 67453894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).