2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

C20H19F3N4O3S — CID 135875305

IUPAC2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-24-17-4-2-1-3-16(17)19(28)25-18/h1-8H,9-13H2,(H,24,25,28)
InChIKeyLJLKSEBLKKWMRG-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.45
Rot. Bonds4

About 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135875305) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135875305
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-24-17-4-2-1-3-16(17)19(28)25-18/h1-8H,9-13H2,(H,24,25,28)
InChIKeyLJLKSEBLKKWMRG-UHFFFAOYSA-N
XLogP2.45
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135893529
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875306
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 135940479
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135875305) is 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is LJLKSEBLKKWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-24-17-4-2-1-3-16(17)19(28)25-18/h1-8H,9-13H2,(H,24,25,28).
What are the key properties of 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 452.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).