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

C23H26F4N2O3S2 — CID 122193022

IUPACN-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H26F4N2O3S2/c1-14(15-8-10-20(19(24)11-15)29-34(2,31)32)22(30)28-13-16-7-9-17(23(25,26)27)12-21(16)33-18-5-3-4-6-18/h7-12,14,18,29H,3-6,13H2,1-2H3,(H,28,30)
InChIKeyWIAXFFNFTIOWHI-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.67
Rot. Bonds8

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

N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 122193022) has the molecular formula C23H26F4N2O3S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID122193022
Molecular FormulaC23H26F4N2O3S2
Molecular Weight518.60 g/mol
Exact Mass518.13
IUPAC NameN-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H26F4N2O3S2/c1-14(15-8-10-20(19(24)11-15)29-34(2,31)32)22(30)28-13-16-7-9-17(23(25,26)27)12-21(16)33-18-5-3-4-6-18/h7-12,14,18,29H,3-6,13H2,1-2H3,(H,28,30)
InChIKeyWIAXFFNFTIOWHI-UHFFFAOYSA-N
XLogP5.67
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 44189702
(2S)-N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 92131136
N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122193023
N-[[2-benzylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122193025
N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122194129
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194132
N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188965
N-(4-tert-butylbenzyl)-2-[3-fluoro-4-(metylsulfonylamino)phenyl]propionamide
CID 11327231
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 11418668
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 11452156
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-methylphenyl)methyl]propanamide
CID 11462663
(2R)-N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58755739

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 122193022) is N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is WIAXFFNFTIOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S2/c1-14(15-8-10-20(19(24)11-15)29-34(2,31)32)22(30)28-13-16-7-9-17(23(25,26)27)12-21(16)33-18-5-3-4-6-18/h7-12,14,18,29H,3-6,13H2,1-2H3,(H,28,30).
What are the key properties of N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 518.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 122193022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).