4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile

C19H19Cl2N3O3S — CID 112797113

IUPAC4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(CCOc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C19H19Cl2N3O3S/c20-16-3-6-18(21)19(13-16)27-12-11-23-7-9-24(10-8-23)28(25,26)17-4-1-15(14-22)2-5-17/h1-6,13H,7-12H2
InChIKeyMVRKFGFNRPHXSC-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.25
Rot. Bonds6

About 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 112797113) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID112797113
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(CCOc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C19H19Cl2N3O3S/c20-16-3-6-18(21)19(13-16)27-12-11-23-7-9-24(10-8-23)28(25,26)17-4-1-15(14-22)2-5-17/h1-6,13H,7-12H2
InChIKeyMVRKFGFNRPHXSC-UHFFFAOYSA-N
XLogP3.25
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-(2,5-dichlorophenoxy)ethyl]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

3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
CID 126799490
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 112798679
4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34041069
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55987931
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
1-[3-(2-chlorophenoxy)propyl]-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2215645

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 112797113) is 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(CCOc3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MVRKFGFNRPHXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c20-16-3-6-18(21)19(13-16)27-12-11-23-7-9-24(10-8-23)28(25,26)17-4-1-15(14-22)2-5-17/h1-6,13H,7-12H2.
What are the key properties of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 440.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 112797113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).