(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C21H24N3O2S+ — CID 7009271

IUPAC(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-18-7-9-20(10-8-18)27(25,26)21(15-22)17-24-13-11-23(12-14-24)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3/p+1/b21-17+
InChIKeyNNDIBAKLZNJWHD-HEHNFIMWSA-O
MW382.51 g/mol
LogP1.53
Rot. Bonds5

About (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 7009271) has the molecular formula C21H24N3O2S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID7009271
Molecular FormulaC21H24N3O2S+
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-18-7-9-20(10-8-18)27(25,26)21(15-22)17-24-13-11-23(12-14-24)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3/p+1/b21-17+
InChIKeyNNDIBAKLZNJWHD-HEHNFIMWSA-O
XLogP1.53
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 7009271) is (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is NNDIBAKLZNJWHD-HEHNFIMWSA-O. The full InChI is InChI=1S/C21H23N3O2S/c1-18-7-9-20(10-8-18)27(25,26)21(15-22)17-24-13-11-23(12-14-24)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3/p+1/b21-17+.
What are the key properties of (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 382.51 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 7009271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).