4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one

C26H33N3O5S — CID 15987282

IUPAC4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIInChI=1S/C26H33N3O5S/c1-35(32,33)24-12-6-21(7-13-24)26(31)28-17-18-29(25(30)20-28)22-8-10-23(11-9-22)34-19-5-16-27-14-3-2-4-15-27/h6-13H,2-5,14-20H2,1H3
InChIKeyJGPLBVWXJOJNGO-UHFFFAOYSA-N
MW499.63 g/mol
LogP2.83
Rot. Bonds8

About 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one

4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one (PubChem CID 15987282) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
PubChem CID15987282
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIInChI=1S/C26H33N3O5S/c1-35(32,33)24-12-6-21(7-13-24)26(31)28-17-18-29(25(30)20-28)22-8-10-23(11-9-22)34-19-5-16-27-14-3-2-4-15-27/h6-13H,2-5,14-20H2,1H3
InChIKeyJGPLBVWXJOJNGO-UHFFFAOYSA-N
XLogP2.83
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-{4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl}4-{[4-(methylsulfonyl)phenyl]carbonyl}piperazine
CID 11533362
(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
4-(4-Methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
CID 24748804
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-methylbenzoyl)piperazin-2-one;hydrochloride
CID 24749184
1-[4-(1-Cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid
CID 24749294
N-hydroxy-4-(4-(4-(4-methoxybenzoyl)piperazin-1-yl)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide
CID 54582543
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
4-(dimethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 1277944
4-(dipropylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2917766
4-(diethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2926629
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
4-(4-Fluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 15986917

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
The IUPAC name of 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one (CID 15987282) is 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one.
What is the SMILES notation for 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
The canonical SMILES for 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.
What is the InChIKey of 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
The InChIKey is JGPLBVWXJOJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-35(32,33)24-12-6-21(7-13-24)26(31)28-17-18-29(25(30)20-28)22-8-10-23(11-9-22)34-19-5-16-27-14-3-2-4-15-27/h6-13H,2-5,14-20H2,1H3.
What are the key properties of 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one has a molecular weight of 499.63 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 15987282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).