N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

C28H30F9N5O6S — CID 155227471

About N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155227471) has the molecular formula C28H30F9N5O6S and a molecular weight of 735.63 g/mol. Its IUPAC name is N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155227471
• Molecular Formula: C28H30F9N5O6S
• Molecular Weight: 735.63 g/mol
• Exact Mass: 735.18
• IUPAC Name: N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(CCNCc2ccc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28F3N5O2S.2C2HF3O2/c1-31-13-15-32(16-14-31)12-11-28-17-20-8-5-18-3-2-4-22(23(18)29-20)30-35(33,34)21-9-6-19(7-10-21)24(25,26)27;2*3-2(4,5)1(6)7/h2-10,28,30H,11-17H2,1H3;2*(H,6,7)
• InChIKey: RQVZDXJVWAFRRH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 152.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155227471) is N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCNCc2ccc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RQVZDXJVWAFRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S.2C2HF3O2/c1-31-13-15-32(16-14-31)12-11-28-17-20-8-5-18-3-2-4-22(23(18)29-20)30-35(33,34)21-9-6-19(7-10-21)24(25,26)27;2*3-2(4,5)1(6)7/h2-10,28,30H,11-17H2,1H3;2*(H,6,7).

What are the key properties of N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 735.63 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155227471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).