2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile

C21H25N3O2S — CID 110349739

IUPAC2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-18-8-10-19(11-9-18)27(25,26)24-14-12-23(13-15-24)21(16-22)20-7-5-4-6-17(20)2/h4-11,21H,3,12-15H2,1-2H3
InChIKeyWWOOFAXCDSJLST-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile

2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile (PubChem CID 110349739) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
PubChem CID110349739
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-18-8-10-19(11-9-18)27(25,26)24-14-12-23(13-15-24)21(16-22)20-7-5-4-6-17(20)2/h4-11,21H,3,12-15H2,1-2H3
InChIKeyWWOOFAXCDSJLST-UHFFFAOYSA-N
XLogP3.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile (CID 110349739) is 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile is CCc1ccc(S(=O)(=O)N2CCN(C(C#N)c3ccccc3C)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The InChIKey is WWOOFAXCDSJLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-18-8-10-19(11-9-18)27(25,26)24-14-12-23(13-15-24)21(16-22)20-7-5-4-6-17(20)2/h4-11,21H,3,12-15H2,1-2H3.
What are the key properties of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile has a molecular weight of 383.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 110349739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).