2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile

C26H25N3O3S — CID 11465322

IUPAC2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CS(=O)(=O)N2CCN(CC(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H25N3O3S/c27-18-24-8-4-5-9-25(24)22-12-10-21(11-13-22)20-33(31,32)29-16-14-28(15-17-29)19-26(30)23-6-2-1-3-7-23/h1-13H,14-17,19-20H2
InChIKeyXTRALOKMYPIAQB-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.56
Rot. Bonds7

About 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile

2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile (PubChem CID 11465322) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile
PubChem CID11465322
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CS(=O)(=O)N2CCN(CC(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H25N3O3S/c27-18-24-8-4-5-9-25(24)22-12-10-21(11-13-22)20-33(31,32)29-16-14-28(15-17-29)19-26(30)23-6-2-1-3-7-23/h1-13H,14-17,19-20H2
InChIKeyXTRALOKMYPIAQB-UHFFFAOYSA-N
XLogP3.56
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile (CID 11465322) is 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CS(=O)(=O)N2CCN(CC(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile?
The InChIKey is XTRALOKMYPIAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c27-18-24-8-4-5-9-25(24)22-12-10-21(11-13-22)20-33(31,32)29-16-14-28(15-17-29)19-26(30)23-6-2-1-3-7-23/h1-13H,14-17,19-20H2.
What are the key properties of 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile?
2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile has a molecular weight of 459.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 11465322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).