3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile

C20H21N3O3S — CID 11292026

IUPAC3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCN(CC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H21N3O3S/c21-14-17-5-4-6-18(13-17)16-27(25,26)23-11-9-22(10-12-23)15-20(24)19-7-2-1-3-8-19/h1-8,13H,9-12,15-16H2
InChIKeySVBHQOQGSPKYRL-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.89
Rot. Bonds6

About 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile

3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 11292026) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID11292026
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCN(CC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H21N3O3S/c21-14-17-5-4-6-18(13-17)16-27(25,26)23-11-9-22(10-12-23)15-20(24)19-7-2-1-3-8-19/h1-8,13H,9-12,15-16H2
InChIKeySVBHQOQGSPKYRL-UHFFFAOYSA-N
XLogP1.89
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile (CID 11292026) is 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCN(CC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is SVBHQOQGSPKYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c21-14-17-5-4-6-18(13-17)16-27(25,26)23-11-9-22(10-12-23)15-20(24)19-7-2-1-3-8-19/h1-8,13H,9-12,15-16H2.
What are the key properties of 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 383.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 11292026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).