2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

C20H20ClN3O4S — CID 46587183

IUPAC2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(Oc1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H20ClN3O4S/c1-15(28-18-8-4-3-7-17(18)21)20(25)23-10-12-24(13-11-23)29(26,27)19-9-5-2-6-16(19)14-22/h2-9,15H,10-13H2,1H3
InChIKeyIRBCPWLNJWKQMP-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.51
Rot. Bonds5

About 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46587183) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46587183
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(Oc1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H20ClN3O4S/c1-15(28-18-8-4-3-7-17(18)21)20(25)23-10-12-24(13-11-23)29(26,27)19-9-5-2-6-16(19)14-22/h2-9,15H,10-13H2,1H3
InChIKeyIRBCPWLNJWKQMP-UHFFFAOYSA-N
XLogP2.51
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55575046
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 78772731
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 46587183) is 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is CC(Oc1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is IRBCPWLNJWKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-15(28-18-8-4-3-7-17(18)21)20(25)23-10-12-24(13-11-23)29(26,27)19-9-5-2-6-16(19)14-22/h2-9,15H,10-13H2,1H3.
What are the key properties of 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 433.92 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46587183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).