1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone

C19H27ClN2O4S — CID 78884804

IUPAC1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
SMILESO=C(CS(=O)(=O)C1CCCC1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H27ClN2O4S/c20-16-5-7-17(8-6-16)26-14-13-21-9-11-22(12-10-21)19(23)15-27(24,25)18-3-1-2-4-18/h5-8,18H,1-4,9-15H2
InChIKeyCKWKUAPFHLFLHQ-UHFFFAOYSA-N
MW414.96 g/mol
LogP2.22
Rot. Bonds7

About 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone

1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone (PubChem CID 78884804) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
PubChem CID78884804
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Name1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
SMILESO=C(CS(=O)(=O)C1CCCC1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H27ClN2O4S/c20-16-5-7-17(8-6-16)26-14-13-21-9-11-22(12-10-21)19(23)15-27(24,25)18-3-1-2-4-18/h5-8,18H,1-4,9-15H2
InChIKeyCKWKUAPFHLFLHQ-UHFFFAOYSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone
CID 86876283
N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 46438037
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 24994317
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550
3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120612068
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 30007560
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone (CID 78884804) is 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone is O=C(CS(=O)(=O)C1CCCC1)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone?
The InChIKey is CKWKUAPFHLFLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c20-16-5-7-17(8-6-16)26-14-13-21-9-11-22(12-10-21)19(23)15-27(24,25)18-3-1-2-4-18/h5-8,18H,1-4,9-15H2.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone?
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone has a molecular weight of 414.96 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone is sourced from PubChem (CID 78884804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).