N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C25H24F4N2O3S2 — CID 122193025

IUPACN-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H24F4N2O3S2/c1-16(18-9-11-22(21(26)12-18)31-36(2,33)34)24(32)30-14-19-8-10-20(25(27,28)29)13-23(19)35-15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,30,32)
InChIKeySTBGZBZTNDOOCG-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.93
Rot. Bonds9

About N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 122193025) has the molecular formula C25H24F4N2O3S2 and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID122193025
Molecular FormulaC25H24F4N2O3S2
Molecular Weight540.60 g/mol
Exact Mass540.12
IUPAC NameN-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H24F4N2O3S2/c1-16(18-9-11-22(21(26)12-18)31-36(2,33)34)24(32)30-14-19-8-10-20(25(27,28)29)13-23(19)35-15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,30,32)
InChIKeySTBGZBZTNDOOCG-UHFFFAOYSA-N
XLogP5.93
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 122193025) is N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is STBGZBZTNDOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O3S2/c1-16(18-9-11-22(21(26)12-18)31-36(2,33)34)24(32)30-14-19-8-10-20(25(27,28)29)13-23(19)35-15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,30,32).
What are the key properties of N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 540.60 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 122193025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).