[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone

C27H35N3O4S — CID 11533362

IUPAC[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3
InChIKeyYLMVVEDAZPUKCY-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.45
Rot. Bonds6

About [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone

[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 11533362) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID11533362
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3
InChIKeyYLMVVEDAZPUKCY-UHFFFAOYSA-N
XLogP3.45
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-methylbenzoyl)piperazin-2-one;hydrochloride
CID 24749184
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-fluorobenzoyl)piperazin-2-one;hydrochloride
CID 24749185
1-[4-(1-Cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid
CID 24749294
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
4-(4-Methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 15987282
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-[4-(morpholine-4-sulfonyl)-phenyl]-methanone
CID 647493
1-(2-Methoxyphenyl)-4-[4-(1-piperidinylsulfonyl)benzoyl]piperazine
CID 1297523
4-(4-benzylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 2098693

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 11533362) is [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is YLMVVEDAZPUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3.
What are the key properties of [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 497.66 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 11533362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).