2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide

C25H21F6N3O6S2 — CID 146297878

About 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide

2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide (PubChem CID 146297878) has the molecular formula C25H21F6N3O6S2 and a molecular weight of 637.58 g/mol. Its IUPAC name is 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide
• PubChem CID: 146297878
• Molecular Formula: C25H21F6N3O6S2
• Molecular Weight: 637.58 g/mol
• Exact Mass: 637.08
• IUPAC Name: 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCN1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2C1=O
• InChI: InChI=1S/C25H21F6N3O6S2/c1-32-41(36,37)8-7-33-14-34(42(38,39)20-4-2-3-17(12-20)25(29,30)31)22-11-15(5-6-21(22)23(33)35)16-9-18(26)13-19(10-16)40-24(27)28/h2-6,9-13,24,32H,7-8,14H2,1H3
• InChIKey: UIGVNALTEIMHQH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide?

The IUPAC name of 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide (CID 146297878) is 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide.

What is the SMILES notation for 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide?

The canonical SMILES for 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCN1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2C1=O.

What is the InChIKey of 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide?

The InChIKey is UIGVNALTEIMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O6S2/c1-32-41(36,37)8-7-33-14-34(42(38,39)20-4-2-3-17(12-20)25(29,30)31)22-11-15(5-6-21(22)23(33)35)16-9-18(26)13-19(10-16)40-24(27)28/h2-6,9-13,24,32H,7-8,14H2,1H3.

What are the key properties of 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide?

2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide has a molecular weight of 637.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 146297878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).