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

C28H26F3N3O5S — CID 10231715

IUPACethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCNC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CCS(=O)(=O)O
InChIInChI=1S/C26H20F3N3O2.C2H6O3S/c1-2-30-24(33)18-13-17-9-12-20(14-23(17)31-15-18)32-25(34)22-6-4-3-5-21(22)16-7-10-19(11-8-16)26(27,28)29;1-2-6(3,4)5/h3-15H,2H2,1H3,(H,30,33)(H,32,34);2H2,1H3,(H,3,4,5)
InChIKeySTUSQNNZOQLGAU-UHFFFAOYSA-N
MW573.59 g/mol
LogP5.82
Rot. Bonds6

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

ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (PubChem CID 10231715) has the molecular formula C28H26F3N3O5S and a molecular weight of 573.59 g/mol. Its IUPAC name is ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
PubChem CID10231715
Molecular FormulaC28H26F3N3O5S
Molecular Weight573.59 g/mol
Exact Mass573.15
IUPAC Nameethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCNC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CCS(=O)(=O)O
InChIInChI=1S/C26H20F3N3O2.C2H6O3S/c1-2-30-24(33)18-13-17-9-12-20(14-23(17)31-15-18)32-25(34)22-6-4-3-5-21(22)16-7-10-19(11-8-16)26(27,28)29;1-2-6(3,4)5/h3-15H,2H2,1H3,(H,30,33)(H,32,34);2H2,1H3,(H,3,4,5)
InChIKeySTUSQNNZOQLGAU-UHFFFAOYSA-N
XLogP5.82
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The IUPAC name of ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (CID 10231715) is ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.
What is the SMILES notation for ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The canonical SMILES for ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is CCNC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The InChIKey is STUSQNNZOQLGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2.C2H6O3S/c1-2-30-24(33)18-13-17-9-12-20(14-23(17)31-15-18)32-25(34)22-6-4-3-5-21(22)16-7-10-19(11-8-16)26(27,28)29;1-2-6(3,4)5/h3-15H,2H2,1H3,(H,30,33)(H,32,34);2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;N-ethyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 10231715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).