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

C32H27F3N4O5S — CID 10189556

IUPACethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.O=C(NCc1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C30H21F3N4O2.C2H6O3S/c31-30(32,33)22-11-8-19(9-12-22)25-6-1-2-7-26(25)29(39)37-23-13-10-20-15-21(17-35-27(20)16-23)28(38)36-18-24-5-3-4-14-34-24;1-2-6(3,4)5/h1-17H,18H2,(H,36,38)(H,37,39);2H2,1H3,(H,3,4,5)
InChIKeyONOVZHXFYFUUCG-UHFFFAOYSA-N
MW636.65 g/mol
LogP6.39
Rot. Bonds7

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

ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (PubChem CID 10189556) has the molecular formula C32H27F3N4O5S and a molecular weight of 636.65 g/mol. Its IUPAC name is ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
PubChem CID10189556
Molecular FormulaC32H27F3N4O5S
Molecular Weight636.65 g/mol
Exact Mass636.17
IUPAC Nameethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.O=C(NCc1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C30H21F3N4O2.C2H6O3S/c31-30(32,33)22-11-8-19(9-12-22)25-6-1-2-7-26(25)29(39)37-23-13-10-20-15-21(17-35-27(20)16-23)28(38)36-18-24-5-3-4-14-34-24;1-2-6(3,4)5/h1-17H,18H2,(H,36,38)(H,37,39);2H2,1H3,(H,3,4,5)
InChIKeyONOVZHXFYFUUCG-UHFFFAOYSA-N
XLogP6.39
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The IUPAC name of ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (CID 10189556) is ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.
What is the SMILES notation for ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The canonical SMILES for ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is CCS(=O)(=O)O.O=C(NCc1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The InChIKey is ONOVZHXFYFUUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O2.C2H6O3S/c31-30(32,33)22-11-8-19(9-12-22)25-6-1-2-7-26(25)29(39)37-23-13-10-20-15-21(17-35-27(20)16-23)28(38)36-18-24-5-3-4-14-34-24;1-2-6(3,4)5/h1-17H,18H2,(H,36,38)(H,37,39);2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide has a molecular weight of 636.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 10189556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).