4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide

C25H24F3N5O5S2 — CID 67162557

About 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 67162557) has the molecular formula C25H24F3N5O5S2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 67162557
• Molecular Formula: C25H24F3N5O5S2
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.12
• IUPAC Name: 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: COc1ccc(-c2cnc3nc(NCc4ccc(S(N)(=O)=O)cc4)cc(NCC(F)(F)F)c3c2)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H24F3N5O5S2/c1-38-21-8-5-16(10-22(21)39(2,34)35)17-9-19-20(32-14-25(26,27)28)11-23(33-24(19)31-13-17)30-12-15-3-6-18(7-4-15)40(29,36)37/h3-11,13H,12,14H2,1-2H3,(H2,29,36,37)(H2,30,31,32,33)
• InChIKey: WYWCNRMWHULZKW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 153.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide (CID 67162557) is 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide is COc1ccc(-c2cnc3nc(NCc4ccc(S(N)(=O)=O)cc4)cc(NCC(F)(F)F)c3c2)cc1S(C)(=O)=O.

What is the InChIKey of 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is WYWCNRMWHULZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5S2/c1-38-21-8-5-16(10-22(21)39(2,34)35)17-9-19-20(32-14-25(26,27)28)11-23(33-24(19)31-13-17)30-12-15-3-6-18(7-4-15)40(29,36)37/h3-11,13H,12,14H2,1-2H3,(H2,29,36,37)(H2,30,31,32,33).

What are the key properties of 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 595.63 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 67162557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).