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

C19H27ClN2O4S — CID 86876283

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone
SMILESCS(=O)(=O)C1(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)CCCC1
InChIInChI=1S/C19H27ClN2O4S/c1-27(24,25)19(8-2-3-9-19)18(23)22-12-10-21(11-13-22)14-15-26-17-6-4-16(20)5-7-17/h4-7H,2-3,8-15H2,1H3
InChIKeyJYLSFYNQGAPFPV-UHFFFAOYSA-N
MW414.96 g/mol
LogP2.22
Rot. Bonds6

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

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone (PubChem CID 86876283) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone
PubChem CID86876283
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone
SMILESCS(=O)(=O)C1(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)CCCC1
InChIInChI=1S/C19H27ClN2O4S/c1-27(24,25)19(8-2-3-9-19)18(23)22-12-10-21(11-13-22)14-15-26-17-6-4-16(20)5-7-17/h4-7H,2-3,8-15H2,1H3
InChIKeyJYLSFYNQGAPFPV-UHFFFAOYSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
CID 78884804
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
1-[5-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 18114957
N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 85009172

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone (CID 86876283) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone is CS(=O)(=O)C1(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)CCCC1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone?
The InChIKey is JYLSFYNQGAPFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c1-27(24,25)19(8-2-3-9-19)18(23)22-12-10-21(11-13-22)14-15-26-17-6-4-16(20)5-7-17/h4-7H,2-3,8-15H2,1H3.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone has a molecular weight of 414.96 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone is sourced from PubChem (CID 86876283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).