2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline

C24H21F3N4O3S — CID 83277036

IUPAC2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline
SMILESCc1ccc2nc(-c3ccco3)nc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C24H21F3N4O3S/c1-16-7-8-20-19(14-16)23(29-22(28-20)21-6-3-13-34-21)30-9-11-31(12-10-30)35(32,33)18-5-2-4-17(15-18)24(25,26)27/h2-8,13-15H,9-12H2,1H3
InChIKeyXVMIAGHAKXECHW-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.73
Rot. Bonds4

About 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline

2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline (PubChem CID 83277036) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline.

Molecular Properties

Compound Name2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline
PubChem CID83277036
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline
SMILESCc1ccc2nc(-c3ccco3)nc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C24H21F3N4O3S/c1-16-7-8-20-19(14-16)23(29-22(28-20)21-6-3-13-34-21)30-9-11-31(12-10-30)35(32,33)18-5-2-4-17(15-18)24(25,26)27/h2-8,13-15H,9-12H2,1H3
InChIKeyXVMIAGHAKXECHW-UHFFFAOYSA-N
XLogP4.73
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline?
The IUPAC name of 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline (CID 83277036) is 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline.
What is the SMILES notation for 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline?
The canonical SMILES for 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline is Cc1ccc2nc(-c3ccco3)nc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1.
What is the InChIKey of 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline?
The InChIKey is XVMIAGHAKXECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c1-16-7-8-20-19(14-16)23(29-22(28-20)21-6-3-13-34-21)30-9-11-31(12-10-30)35(32,33)18-5-2-4-17(15-18)24(25,26)27/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline?
2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline has a molecular weight of 502.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-6-methyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]quinazoline is sourced from PubChem (CID 83277036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).