N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

C26H27F9N4O6S — CID 175909589

About N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175909589) has the molecular formula C26H27F9N4O6S and a molecular weight of 694.57 g/mol. Its IUPAC name is N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175909589
• Molecular Formula: C26H27F9N4O6S
• Molecular Weight: 694.57 g/mol
• Exact Mass: 694.15
• IUPAC Name: N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O2S.2C2HF3O2/c1-29(2)14-4-13-26-15-18-10-7-16-5-3-6-20(21(16)27-18)28-32(30,31)19-11-8-17(9-12-19)22(23,24)25;2*3-2(4,5)1(6)7/h3,5-12,26,28H,4,13-15H2,1-2H3;2*(H,6,7)
• InChIKey: WBKDXUIZDLZSJE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 175909589) is N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WBKDXUIZDLZSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S.2C2HF3O2/c1-29(2)14-4-13-26-15-18-10-7-16-5-3-6-20(21(16)27-18)28-32(30,31)19-11-8-17(9-12-19)22(23,24)25;2*3-2(4,5)1(6)7/h3,5-12,26,28H,4,13-15H2,1-2H3;2*(H,6,7).

What are the key properties of N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 694.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175909589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).