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

C20H23N3O4S — CID 26667752

IUPAC4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-26-18-4-6-19(7-5-18)27-15-14-22-10-12-23(13-11-22)28(24,25)20-8-2-17(16-21)3-9-20/h2-9H,10-15H2,1H3
InChIKeyVYHGSNVJMDVDGU-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.95
Rot. Bonds7

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

4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26667752) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26667752
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-26-18-4-6-19(7-5-18)27-15-14-22-10-12-23(13-11-22)28(24,25)20-8-2-17(16-21)3-9-20/h2-9H,10-15H2,1H3
InChIKeyVYHGSNVJMDVDGU-UHFFFAOYSA-N
XLogP1.95
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
N-(4-cyanophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 38159589
1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 80677457
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 26667752) is 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is COc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is VYHGSNVJMDVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-26-18-4-6-19(7-5-18)27-15-14-22-10-12-23(13-11-22)28(24,25)20-8-2-17(16-21)3-9-20/h2-9H,10-15H2,1H3.
What are the key properties of 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 401.49 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26667752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).