2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile

C17H17N3O2S — CID 697870

IUPAC2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17N3O2S/c18-14-15-6-4-5-9-17(15)23(21,22)20-12-10-19(11-13-20)16-7-2-1-3-8-16/h1-9H,10-13H2
InChIKeyMFWNJBHSHLEMPH-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.07
Rot. Bonds3

About 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile

2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 697870) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID697870
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17N3O2S/c18-14-15-6-4-5-9-17(15)23(21,22)20-12-10-19(11-13-20)16-7-2-1-3-8-16/h1-9H,10-13H2
InChIKeyMFWNJBHSHLEMPH-UHFFFAOYSA-N
XLogP2.07
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile (CID 697870) is 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is MFWNJBHSHLEMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c18-14-15-6-4-5-9-17(15)23(21,22)20-12-10-19(11-13-20)16-7-2-1-3-8-16/h1-9H,10-13H2.
What are the key properties of 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile?
2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 327.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 697870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).