2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile

C20H16F3N5O2S — CID 17452952

IUPAC2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)19-25-16-7-3-2-6-15(16)18(26-19)27-9-11-28(12-10-27)31(29,30)17-8-4-1-5-14(17)13-24/h1-8H,9-12H2
InChIKeyOLPBNOFHAKQJLM-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.03
Rot. Bonds3

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

2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 17452952) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID17452952
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC Name2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)19-25-16-7-3-2-6-15(16)18(26-19)27-9-11-28(12-10-27)31(29,30)17-8-4-1-5-14(17)13-24/h1-8H,9-12H2
InChIKeyOLPBNOFHAKQJLM-UHFFFAOYSA-N
XLogP3.03
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile (CID 17452952) is 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is OLPBNOFHAKQJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c21-20(22,23)19-25-16-7-3-2-6-15(16)18(26-19)27-9-11-28(12-10-27)31(29,30)17-8-4-1-5-14(17)13-24/h1-8H,9-12H2.
What are the key properties of 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 447.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 17452952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).