ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate

C27H23F3N2O5S — CID 21044433

IUPACethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1)c1ccccc1
InChIInChI=1S/C27H23F3N2O5S/c1-2-37-26(34)25(19-6-4-3-5-7-19)32-38(35,36)20-11-8-17(9-12-20)14-18-10-13-23-21(15-18)22(27(28,29)30)16-24(33)31-23/h3-13,15-16,25,32H,2,14H2,1H3,(H,31,33)
InChIKeyQJPMOSBWFCFPIU-UHFFFAOYSA-N
MW544.55 g/mol
LogP4.72
Rot. Bonds8

About ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate

ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate (PubChem CID 21044433) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate
PubChem CID21044433
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC Nameethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1)c1ccccc1
InChIInChI=1S/C27H23F3N2O5S/c1-2-37-26(34)25(19-6-4-3-5-7-19)32-38(35,36)20-11-8-17(9-12-20)14-18-10-13-23-21(15-18)22(27(28,29)30)16-24(33)31-23/h3-13,15-16,25,32H,2,14H2,1H3,(H,31,33)
InChIKeyQJPMOSBWFCFPIU-UHFFFAOYSA-N
XLogP4.72
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate (CID 21044433) is ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate is CCOC(=O)C(NS(=O)(=O)c1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate?
The InChIKey is QJPMOSBWFCFPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c1-2-37-26(34)25(19-6-4-3-5-7-19)32-38(35,36)20-11-8-17(9-12-20)14-18-10-13-23-21(15-18)22(27(28,29)30)16-24(33)31-23/h3-13,15-16,25,32H,2,14H2,1H3,(H,31,33).
What are the key properties of ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate?
ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate has a molecular weight of 544.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 21044433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).