3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile

C19H20ClN3O3S — CID 35904196

IUPAC3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H20ClN3O3S/c20-18-6-1-2-7-19(18)26-13-12-22-8-10-23(11-9-22)27(24,25)17-5-3-4-16(14-17)15-21/h1-7,14H,8-13H2
InChIKeyQBAHTIJXYBSLAE-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 35904196) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID35904196
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H20ClN3O3S/c20-18-6-1-2-7-19(18)26-13-12-22-8-10-23(11-9-22)27(24,25)17-5-3-4-16(14-17)15-21/h1-7,14H,8-13H2
InChIKeyQBAHTIJXYBSLAE-UHFFFAOYSA-N
XLogP2.60
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113
1-[2-(2-chlorophenoxy)ethyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391115
1-[3-(2-chlorophenoxy)propyl]-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2215645
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
1-[2-(2-methylphenoxy)ethyl]-4-(3-methylphenyl)sulfonylpiperazine
CID 110638281
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55987931
N-[2-(2-chlorophenoxy)ethyl]-3-cyano-N-phenylbenzenesulfonamide
CID 25468270
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 35904196) is 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QBAHTIJXYBSLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-18-6-1-2-7-19(18)26-13-12-22-8-10-23(11-9-22)27(24,25)17-5-3-4-16(14-17)15-21/h1-7,14H,8-13H2.
What are the key properties of 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 405.91 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 35904196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).