1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone

C21H26N2O4S — CID 9044143

IUPAC1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-18(24)19-8-10-21(11-9-19)28(25,26)23-15-13-22(14-16-23)12-5-17-27-20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3
InChIKeyIPYXUBVYTYLNFF-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 9044143) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID9044143
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-18(24)19-8-10-21(11-9-19)28(25,26)23-15-13-22(14-16-23)12-5-17-27-20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3
InChIKeyIPYXUBVYTYLNFF-UHFFFAOYSA-N
XLogP2.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 110412144
4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4841380
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
N-methyl-N-(3-phenoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 38580276
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 60580836
1-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 90534081
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
4-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960788
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 9044143) is 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is IPYXUBVYTYLNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-18(24)19-8-10-21(11-9-19)28(25,26)23-15-13-22(14-16-23)12-5-17-27-20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3.
What are the key properties of 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 402.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9044143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).