ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

C17H23F3N2O5S — CID 22181122

IUPACethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O5S/c1-3-26-16(23)11-28(24,25)21-12-4-5-15(14(10-12)17(18,19)20)27-13-6-8-22(2)9-7-13/h4-5,10,13,21H,3,6-9,11H2,1-2H3
InChIKeyJHBNIVMAYRHLDU-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 22181122) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
PubChem CID22181122
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Nameethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O5S/c1-3-26-16(23)11-28(24,25)21-12-4-5-15(14(10-12)17(18,19)20)27-13-6-8-22(2)9-7-13/h4-5,10,13,21H,3,6-9,11H2,1-2H3
InChIKeyJHBNIVMAYRHLDU-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 22181122) is ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The InChIKey is JHBNIVMAYRHLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5S/c1-3-26-16(23)11-28(24,25)21-12-4-5-15(14(10-12)17(18,19)20)27-13-6-8-22(2)9-7-13/h4-5,10,13,21H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate has a molecular weight of 424.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 22181122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).