4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile

C21H21N3O3S — CID 9261918

IUPAC4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H21N3O3S/c22-16-19-8-6-18(7-9-19)10-11-21(25)23-12-14-24(15-13-23)28(26,27)17-20-4-2-1-3-5-20/h1-11H,12-15,17H2/b11-10+
InChIKeyKSGHZVKXGZWXSY-ZHACJKMWSA-N
MW395.48 g/mol
LogP2.25
Rot. Bonds5

About 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 9261918) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID9261918
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H21N3O3S/c22-16-19-8-6-18(7-9-19)10-11-21(25)23-12-14-24(15-13-23)28(26,27)17-20-4-2-1-3-5-20/h1-11H,12-15,17H2/b11-10+
InChIKeyKSGHZVKXGZWXSY-ZHACJKMWSA-N
XLogP2.25
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 9299233
(E)-3-(4-fluorophenyl)-1-[4-(2-phenylethylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 71295884
(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674674
1-[(4-fluorophenyl)sulfonyl]-4-[(2E)-3-phenylprop-2-enoyl]piperazine
CID 6258671
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 2634553
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942116
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 2678616
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 5052312
2-[4-(3-Methylbut-2-enoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9522707
1-[4-(Benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 4811551
1-[4-(Benzenesulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 4654392
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6215024

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 9261918) is 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is KSGHZVKXGZWXSY-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N3O3S/c22-16-19-8-6-18(7-9-19)10-11-21(25)23-12-14-24(15-13-23)28(26,27)17-20-4-2-1-3-5-20/h1-11H,12-15,17H2/b11-10+.
What are the key properties of 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 395.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 9261918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).