ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate

C28H25F3N2O5S — CID 21044435

IUPACethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1)c1ccccc1
InChIInChI=1S/C28H25F3N2O5S/c1-2-38-27(35)17-25(20-6-4-3-5-7-20)33-39(36,37)21-11-8-18(9-12-21)14-19-10-13-24-22(15-19)23(28(29,30)31)16-26(34)32-24/h3-13,15-16,25,33H,2,14,17H2,1H3,(H,32,34)
InChIKeyHBDAIUSYWOTQGH-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.11
Rot. Bonds9

About ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate

ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate (PubChem CID 21044435) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate
PubChem CID21044435
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC Nameethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1)c1ccccc1
InChIInChI=1S/C28H25F3N2O5S/c1-2-38-27(35)17-25(20-6-4-3-5-7-20)33-39(36,37)21-11-8-18(9-12-21)14-19-10-13-24-22(15-19)23(28(29,30)31)16-26(34)32-24/h3-13,15-16,25,33H,2,14,17H2,1H3,(H,32,34)
InChIKeyHBDAIUSYWOTQGH-UHFFFAOYSA-N
XLogP5.11
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate (CID 21044435) is ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate is CCOC(=O)CC(NS(=O)(=O)c1ccc(Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is HBDAIUSYWOTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-2-38-27(35)17-25(20-6-4-3-5-7-20)33-39(36,37)21-11-8-18(9-12-21)14-19-10-13-24-22(15-19)23(28(29,30)31)16-26(34)32-24/h3-13,15-16,25,33H,2,14,17H2,1H3,(H,32,34).
What are the key properties of ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 558.58 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 21044435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).