2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide

C23H20F3N5O2S — CID 141073241

IUPAC2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
SMILESCC(C)c1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1S(N)(=O)=O
InChIInChI=1S/C23H20F3N5O2S/c1-13(2)17-11-15(6-8-20(17)34(27,32)33)31-22-16-7-5-14(10-19(16)29-12-30-22)21-18(23(24,25)26)4-3-9-28-21/h3-13H,1-2H3,(H2,27,32,33)(H,29,30,31)
InChIKeyPUUKNQYUOKGABO-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.22
Rot. Bonds5

About 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide

2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide (PubChem CID 141073241) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
PubChem CID141073241
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
SMILESCC(C)c1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1S(N)(=O)=O
InChIInChI=1S/C23H20F3N5O2S/c1-13(2)17-11-15(6-8-20(17)34(27,32)33)31-22-16-7-5-14(10-19(16)29-12-30-22)21-18(23(24,25)26)4-3-9-28-21/h3-13H,1-2H3,(H2,27,32,33)(H,29,30,31)
InChIKeyPUUKNQYUOKGABO-UHFFFAOYSA-N
XLogP5.22
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide (CID 141073241) is 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide is CC(C)c1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1S(N)(=O)=O.
What is the InChIKey of 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
The InChIKey is PUUKNQYUOKGABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-13(2)17-11-15(6-8-20(17)34(27,32)33)31-22-16-7-5-14(10-19(16)29-12-30-22)21-18(23(24,25)26)4-3-9-28-21/h3-13H,1-2H3,(H2,27,32,33)(H,29,30,31).
What are the key properties of 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide has a molecular weight of 487.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141073241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).