1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C22H32ClN3O5S — CID 55887149

IUPAC1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H32ClN3O5S/c1-2-3-16-32(29,30)26-10-8-18(9-11-26)22(28)25-14-12-24(13-15-25)21(27)17-31-20-6-4-19(23)5-7-20/h4-7,18H,2-3,8-17H2,1H3
InChIKeyOKHKAUPXINIRAE-UHFFFAOYSA-N
MW486.03 g/mol
LogP2.23
Rot. Bonds8

About 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 55887149) has the molecular formula C22H32ClN3O5S and a molecular weight of 486.03 g/mol. Its IUPAC name is 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID55887149
Molecular FormulaC22H32ClN3O5S
Molecular Weight486.03 g/mol
Exact Mass485.18
IUPAC Name1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H32ClN3O5S/c1-2-3-16-32(29,30)26-10-8-18(9-11-26)22(28)25-14-12-24(13-15-25)21(27)17-31-20-6-4-19(23)5-7-20/h4-7,18H,2-3,8-17H2,1H3
InChIKeyOKHKAUPXINIRAE-UHFFFAOYSA-N
XLogP2.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798767
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-chlorophenoxy)ethanone
CID 110366193
2-(4-methoxyphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 1151700
(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 55766941
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
CID 108568862
2-(4-ethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026639
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
N-butyl-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-N-methylpiperidine-4-carboxamide
CID 55950662
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 55887149) is 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is CCCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is OKHKAUPXINIRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O5S/c1-2-3-16-32(29,30)26-10-8-18(9-11-26)22(28)25-14-12-24(13-15-25)21(27)17-31-20-6-4-19(23)5-7-20/h4-7,18H,2-3,8-17H2,1H3.
What are the key properties of 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 486.03 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 55887149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).