1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one

C20H24N2O4S — CID 8933881

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H24N2O4S/c23-20(12-7-17-26-18-8-3-1-4-9-18)21-13-15-22(16-14-21)27(24,25)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
InChIKeyFHRQCIAMIVBADO-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.38
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 8933881) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID8933881
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H24N2O4S/c23-20(12-7-17-26-18-8-3-1-4-9-18)21-13-15-22(16-14-21)27(24,25)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
InChIKeyFHRQCIAMIVBADO-UHFFFAOYSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.38
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

1-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
CID 717180
Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
4-ethoxy-N-ethyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 6471321
(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione
CID 56835167
Ethyl 4-({1-[(4-ethoxyphenyl)sulfonyl]piperidin-3-yl}carbonyl)piperazine-1-carboxylate
CID 2989187
4-ethoxy-N-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 3163377
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 16233041
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1,4-Bis[(4-methoxyphenyl)sulfonyl]piperazine-2,5-dione
CID 145963779
Cyclopropyl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 858314

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one (CID 8933881) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is FHRQCIAMIVBADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-20(12-7-17-26-18-8-3-1-4-9-18)21-13-15-22(16-14-21)27(24,25)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 388.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 8933881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).