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

C25H23ClF4N2O3S2 — CID 122194129

IUPACN-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H23ClF4N2O3S2/c1-15(16-8-10-22(21(27)11-16)32-37(2,34)35)24(33)31-13-17-7-9-19(25(28,29)30)12-23(17)36-14-18-5-3-4-6-20(18)26/h3-12,15,32H,13-14H2,1-2H3,(H,31,33)
InChIKeyHNQQYAOPEUEXGZ-UHFFFAOYSA-N
MW575.05 g/mol
LogP6.58
Rot. Bonds9

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

N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 122194129) has the molecular formula C25H23ClF4N2O3S2 and a molecular weight of 575.05 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID122194129
Molecular FormulaC25H23ClF4N2O3S2
Molecular Weight575.05 g/mol
Exact Mass574.08
IUPAC NameN-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H23ClF4N2O3S2/c1-15(16-8-10-22(21(27)11-16)32-37(2,34)35)24(33)31-13-17-7-9-19(25(28,29)30)12-23(17)36-14-18-5-3-4-6-20(18)26/h3-12,15,32H,13-14H2,1-2H3,(H,31,33)
InChIKeyHNQQYAOPEUEXGZ-UHFFFAOYSA-N
XLogP6.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16225649
N-[[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873748
(2S)-N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 92131136
N-[[2-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122193022
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-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441643
N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122193017
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122193018
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122193019
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122193020
(2R)-N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122193024

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 122194129) is N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is HNQQYAOPEUEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N2O3S2/c1-15(16-8-10-22(21(27)11-16)32-37(2,34)35)24(33)31-13-17-7-9-19(25(28,29)30)12-23(17)36-14-18-5-3-4-6-20(18)26/h3-12,15,32H,13-14H2,1-2H3,(H,31,33).
What are the key properties of N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 575.05 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 122194129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).