methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate

C27H23F3N2O5S — CID 58920025

IUPACmethyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(C)cn2)o1
InChIInChI=1S/C27H23F3N2O5S/c1-18-11-13-23(31-17-18)26(16-19-7-4-3-5-8-19,20-9-6-10-21(15-20)27(28,29)30)32-38(34,35)24-14-12-22(37-24)25(33)36-2/h3-15,17,32H,16H2,1-2H3
InChIKeyJMICNDWDGTVGLM-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.25
Rot. Bonds8

About methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate

methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate (PubChem CID 58920025) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate
PubChem CID58920025
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC Namemethyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(C)cn2)o1
InChIInChI=1S/C27H23F3N2O5S/c1-18-11-13-23(31-17-18)26(16-19-7-4-3-5-8-19,20-9-6-10-21(15-20)27(28,29)30)32-38(34,35)24-14-12-22(37-24)25(33)36-2/h3-15,17,32H,16H2,1-2H3
InChIKeyJMICNDWDGTVGLM-UHFFFAOYSA-N
XLogP5.25
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate (CID 58920025) is methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(C)cn2)o1.
What is the InChIKey of methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate?
The InChIKey is JMICNDWDGTVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c1-18-11-13-23(31-17-18)26(16-19-7-4-3-5-8-19,20-9-6-10-21(15-20)27(28,29)30)32-38(34,35)24-14-12-22(37-24)25(33)36-2/h3-15,17,32H,16H2,1-2H3.
What are the key properties of methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate?
methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate has a molecular weight of 544.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]sulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 58920025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).