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

C24H28F4N2O3S2 — CID 122193023

IUPACN-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H28F4N2O3S2/c1-15(16-9-11-21(20(25)12-16)30-35(2,32)33)23(31)29-14-17-8-10-18(24(26,27)28)13-22(17)34-19-6-4-3-5-7-19/h8-13,15,19,30H,3-7,14H2,1-2H3,(H,29,31)
InChIKeyJQZMWSZSMXCCMZ-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.06
Rot. Bonds8

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

N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 122193023) has the molecular formula C24H28F4N2O3S2 and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID122193023
Molecular FormulaC24H28F4N2O3S2
Molecular Weight532.63 g/mol
Exact Mass532.15
IUPAC NameN-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H28F4N2O3S2/c1-15(16-9-11-21(20(25)12-16)30-35(2,32)33)23(31)29-14-17-8-10-18(24(26,27)28)13-22(17)34-19-6-4-3-5-7-19/h8-13,15,19,30H,3-7,14H2,1-2H3,(H,29,31)
InChIKeyJQZMWSZSMXCCMZ-UHFFFAOYSA-N
XLogP6.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.06
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-cyclopentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122193022
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-[[2-cyclohexyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122194133
N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188965
N-[3,3-Di(4-fluorophenyl)-2-propenyl]-2-[3-fluoro-4-(methylsulfonylamino)phenyl]propionamide
CID 11202611
N-(4-tert-butylbenzyl)-2-[3-fluoro-4-(metylsulfonylamino)phenyl]propionamide
CID 11327231
N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11329114
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-phenylphenyl)methyl]propanamide
CID 11350807

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 122193023) is N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is JQZMWSZSMXCCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O3S2/c1-15(16-9-11-21(20(25)12-16)30-35(2,32)33)23(31)29-14-17-8-10-18(24(26,27)28)13-22(17)34-19-6-4-3-5-7-19/h8-13,15,19,30H,3-7,14H2,1-2H3,(H,29,31).
What are the key properties of N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 532.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclohexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 122193023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).