4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H28N2O4S — CID 4803230

IUPAC4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-8-10-21(11-9-18)29(26,27)24-14-12-23(13-15-24)22(25)7-4-16-28-20-6-3-5-19(2)17-20/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3
InChIKeyHHQGMLHRFJQFKJ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.00
Rot. Bonds7

About 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 4803230) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID4803230
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-8-10-21(11-9-18)29(26,27)24-14-12-23(13-15-24)22(25)7-4-16-28-20-6-3-5-19(2)17-20/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3
InChIKeyHHQGMLHRFJQFKJ-UHFFFAOYSA-N
XLogP3.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-4-acetyl-N-(allyloxy)-3-methyl-1-(4-(4-methylbenzyloxy)phenylsulfonyl)piperazine-2-carboxamide
CID 44564505
Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
4-methoxy-N-[2-(4-morpholinyl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1092325
1-(4-Methylphenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 2747482
2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
4-[2-[(3-Methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096699
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 16233041
1-[4-(Benzenesulfonyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
CID 17536857

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 4803230) is 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is HHQGMLHRFJQFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18-8-10-21(11-9-18)29(26,27)24-14-12-23(13-15-24)22(25)7-4-16-28-20-6-3-5-19(2)17-20/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3.
What are the key properties of 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 416.54 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 4803230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).