2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile

C23H27N3O5S — CID 4848361

IUPAC2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-30-20-9-11-21(12-10-20)31-17-5-8-23(27)25-13-15-26(16-14-25)32(28,29)22-7-4-3-6-19(22)18-24/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3
InChIKeyIBCHWHSMFNVYKV-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.65
Rot. Bonds9

About 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4848361) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4848361
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-30-20-9-11-21(12-10-20)31-17-5-8-23(27)25-13-15-26(16-14-25)32(28,29)22-7-4-3-6-19(22)18-24/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3
InChIKeyIBCHWHSMFNVYKV-UHFFFAOYSA-N
XLogP2.65
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.65
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

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-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 9114544
4-(2-Ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2997611
1-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 4216215
1-[4-(Benzenesulfonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 8933881
1-[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 24982372
2-[4-[4-(2-Ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 4854352
4-(4-Methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 4877218
2-[4-[2-(4-Methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8160246
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 25162489

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 4848361) is 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile is CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is IBCHWHSMFNVYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-30-20-9-11-21(12-10-20)31-17-5-8-23(27)25-13-15-26(16-14-25)32(28,29)22-7-4-3-6-19(22)18-24/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3.
What are the key properties of 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 457.55 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4848361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).