2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

C25H21N5O2S — CID 4781118

IUPAC2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C25H21N5O2S/c26-18-20-10-4-7-13-23(20)33(31,32)30-16-14-29(15-17-30)25-21-11-5-6-12-22(21)27-24(28-25)19-8-2-1-3-9-19/h1-13H,14-17H2
InChIKeyFJKVUHLXWSFDDL-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.68
Rot. Bonds4

About 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4781118) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4781118
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C25H21N5O2S/c26-18-20-10-4-7-13-23(20)33(31,32)30-16-14-29(15-17-30)25-21-11-5-6-12-22(21)27-24(28-25)19-8-2-1-3-9-19/h1-13H,14-17H2
InChIKeyFJKVUHLXWSFDDL-UHFFFAOYSA-N
XLogP3.68
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 4781118) is 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FJKVUHLXWSFDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c26-18-20-10-4-7-13-23(20)33(31,32)30-16-14-29(15-17-30)25-21-11-5-6-12-22(21)27-24(28-25)19-8-2-1-3-9-19/h1-13H,14-17H2.
What are the key properties of 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 455.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4781118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).