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

C22H18F3N5O2S — CID 141073269

IUPAC2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
SMILESCc1c(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C22H18F3N5O2S/c1-12-13(2)19(33(26,31)32)8-7-17(12)30-21-15-6-5-14(10-18(15)28-11-29-21)20-16(22(23,24)25)4-3-9-27-20/h3-11H,1-2H3,(H2,26,31,32)(H,28,29,30)
InChIKeyVLUBFOASOCPQGL-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.72
Rot. Bonds4

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

2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide (PubChem CID 141073269) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
PubChem CID141073269
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
SMILESCc1c(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C22H18F3N5O2S/c1-12-13(2)19(33(26,31)32)8-7-17(12)30-21-15-6-5-14(10-18(15)28-11-29-21)20-16(22(23,24)25)4-3-9-27-20/h3-11H,1-2H3,(H2,26,31,32)(H,28,29,30)
InChIKeyVLUBFOASOCPQGL-UHFFFAOYSA-N
XLogP4.72
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide (CID 141073269) is 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide is Cc1c(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc(S(N)(=O)=O)c1C.
What is the InChIKey of 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
The InChIKey is VLUBFOASOCPQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-12-13(2)19(33(26,31)32)8-7-17(12)30-21-15-6-5-14(10-18(15)28-11-29-21)20-16(22(23,24)25)4-3-9-27-20/h3-11H,1-2H3,(H2,26,31,32)(H,28,29,30).
What are the key properties of 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide?
2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide has a molecular weight of 473.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141073269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).