4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide

C19H22N4O5S2 — CID 55987931

IUPAC4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESN#Cc1ccccc1OCCN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C19H22N4O5S2/c20-15-16-3-1-2-4-19(16)28-14-13-22-9-11-23(12-10-22)30(26,27)18-7-5-17(6-8-18)29(21,24)25/h1-8H,9-14H2,(H2,21,24,25)
InChIKeyKYCPBUIQQBFIHH-UHFFFAOYSA-N
MW450.54 g/mol
LogP0.59
Rot. Bonds7

About 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide

4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 55987931) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID55987931
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESN#Cc1ccccc1OCCN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C19H22N4O5S2/c20-15-16-3-1-2-4-19(16)28-14-13-22-9-11-23(12-10-22)30(26,27)18-7-5-17(6-8-18)29(21,24)25/h1-8H,9-14H2,(H2,21,24,25)
InChIKeyKYCPBUIQQBFIHH-UHFFFAOYSA-N
XLogP0.59
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide (CID 55987931) is 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide is N#Cc1ccccc1OCCN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is KYCPBUIQQBFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c20-15-16-3-1-2-4-19(16)28-14-13-22-9-11-23(12-10-22)30(26,27)18-7-5-17(6-8-18)29(21,24)25/h1-8H,9-14H2,(H2,21,24,25).
What are the key properties of 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 450.54 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 55987931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).