N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide

C25H26F3NO6S — CID 20859736

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)o2)cc1OCC
InChIInChI=1S/C25H26F3NO6S/c1-3-33-21-10-8-17(14-23(21)34-4-2)12-13-29-24(30)22-11-9-19(35-22)16-36(31,32)20-7-5-6-18(15-20)25(26,27)28/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,29,30)
InChIKeyYKGMAFIZENDNLF-UHFFFAOYSA-N
MW525.55 g/mol
LogP5.04
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide (PubChem CID 20859736) has the molecular formula C25H26F3NO6S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
PubChem CID20859736
Molecular FormulaC25H26F3NO6S
Molecular Weight525.55 g/mol
Exact Mass525.14
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)o2)cc1OCC
InChIInChI=1S/C25H26F3NO6S/c1-3-33-21-10-8-17(14-23(21)34-4-2)12-13-29-24(30)22-11-9-19(35-22)16-36(31,32)20-7-5-6-18(15-20)25(26,27)28/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,29,30)
InChIKeyYKGMAFIZENDNLF-UHFFFAOYSA-N
XLogP5.04
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 20859726
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55337425
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9473964
N-(3-morpholin-4-ylpropyl)-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 3244186
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501437
5-[(4-chlorophenyl)sulfonylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 4104667
5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide
CID 20968383
5-(benzenesulfonylmethyl)-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 26736329
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 108529772
5-(pyrrolidin-1-ylmethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 131896298
N-[2-(3,4-diethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55630550
N-[2-(3,4-diethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 26851304

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide (CID 20859736) is N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide is CCOc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)o2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide?
The InChIKey is YKGMAFIZENDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO6S/c1-3-33-21-10-8-17(14-23(21)34-4-2)12-13-29-24(30)22-11-9-19(35-22)16-36(31,32)20-7-5-6-18(15-20)25(26,27)28/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,29,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide is sourced from PubChem (CID 20859736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).