N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C21H18F4N2O4S — CID 44603327

IUPACN-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H18F4N2O4S/c1-12(13-6-7-17(16(22)11-13)27-32(2,29)30)26-20(28)19-9-8-18(31-19)14-4-3-5-15(10-14)21(23,24)25/h3-12,27H,1-2H3,(H,26,28)
InChIKeyBQABWWWDOJOZLD-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.97
Rot. Bonds6

About N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 44603327) has the molecular formula C21H18F4N2O4S and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID44603327
Molecular FormulaC21H18F4N2O4S
Molecular Weight470.44 g/mol
Exact Mass470.09
IUPAC NameN-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H18F4N2O4S/c1-12(13-6-7-17(16(22)11-13)27-32(2,29)30)26-20(28)19-9-8-18(31-19)14-4-3-5-15(10-14)21(23,24)25/h3-12,27H,1-2H3,(H,26,28)
InChIKeyBQABWWWDOJOZLD-UHFFFAOYSA-N
XLogP4.97
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 44603327) is N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is CC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is BQABWWWDOJOZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4S/c1-12(13-6-7-17(16(22)11-13)27-32(2,29)30)26-20(28)19-9-8-18(31-19)14-4-3-5-15(10-14)21(23,24)25/h3-12,27H,1-2H3,(H,26,28).
What are the key properties of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 470.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 44603327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).