ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide

C33H29F3N4O5S — CID 10283066

About ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide

ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (PubChem CID 10283066) has the molecular formula C33H29F3N4O5S and a molecular weight of 650.68 g/mol. Its IUPAC name is ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
• PubChem CID: 10283066
• Molecular Formula: C33H29F3N4O5S
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.18
• IUPAC Name: ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
• SMILES: CC(NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1.CCS(=O)(=O)O
• InChI: InChI=1S/C31H23F3N4O2.C2H6O3S/c1-19(27-8-4-5-15-35-27)37-29(39)22-16-21-11-14-24(17-28(21)36-18-22)38-30(40)26-7-3-2-6-25(26)20-9-12-23(13-10-20)31(32,33)34;1-2-6(3,4)5/h2-19H,1H3,(H,37,39)(H,38,40);2H2,1H3,(H,3,4,5)
• InChIKey: LGPPRELVNUXBPO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 138.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?

The IUPAC name of ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (CID 10283066) is ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

What is the SMILES notation for ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?

The canonical SMILES for ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is CC(NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1.CCS(=O)(=O)O.

What is the InChIKey of ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?

The InChIKey is LGPPRELVNUXBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2.C2H6O3S/c1-19(27-8-4-5-15-35-27)37-29(39)22-16-21-11-14-24(17-28(21)36-18-22)38-30(40)26-7-3-2-6-25(26)20-9-12-23(13-10-20)31(32,33)34;1-2-6(3,4)5/h2-19H,1H3,(H,37,39)(H,38,40);2H2,1H3,(H,3,4,5).

What are the key properties of ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?

ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide has a molecular weight of 650.68 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 10283066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).