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

C23H27N3O5S — CID 4854352

IUPAC2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-30-20-9-4-5-10-21(20)31-17-7-12-23(27)25-13-15-26(16-14-25)32(28,29)22-11-6-3-8-19(22)18-24/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeyWAFAKPVJEJMXGD-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.65
Rot. Bonds9

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

2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4854352) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4854352
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-30-20-9-4-5-10-21(20)31-17-7-12-23(27)25-13-15-26(16-14-25)32(28,29)22-11-6-3-8-19(22)18-24/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeyWAFAKPVJEJMXGD-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

2-[4-(2,3-Dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
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
2-[4-[4-(4-Ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 4848361
4-(2-Ethoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2997611
4-(2-Ethoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2998782
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
4-(2-ethoxyphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4851407
4-(4-Methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 4877218
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 2516204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 4854352) is 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile is CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WAFAKPVJEJMXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-30-20-9-4-5-10-21(20)31-17-7-12-23(27)25-13-15-26(16-14-25)32(28,29)22-11-6-3-8-19(22)18-24/h3-6,8-11H,2,7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-(2-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-(2-ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4854352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).