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

C22H26F4N2O3S2 — CID 122193017

IUPACN-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H26F4N2O3S2/c1-4-5-10-32-20-12-17(22(24,25)26)8-6-16(20)13-27-21(29)14(2)15-7-9-19(18(23)11-15)28-33(3,30)31/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3,(H,27,29)
InChIKeyGKFCVBQQNUGUOA-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.53
Rot. Bonds10

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

N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 122193017) has the molecular formula C22H26F4N2O3S2 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID122193017
Molecular FormulaC22H26F4N2O3S2
Molecular Weight506.59 g/mol
Exact Mass506.13
IUPAC NameN-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H26F4N2O3S2/c1-4-5-10-32-20-12-17(22(24,25)26)8-6-16(20)13-27-21(29)14(2)15-7-9-19(18(23)11-15)28-33(3,30)31/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3,(H,27,29)
InChIKeyGKFCVBQQNUGUOA-UHFFFAOYSA-N
XLogP5.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-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-[[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-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11304709
N-(4-tert-butylbenzyl)-2-[3-fluoro-4-(metylsulfonylamino)phenyl]propionamide
CID 11327231
N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11339265

Frequently Asked Questions

What is the IUPAC name of N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 122193017) is N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is GKFCVBQQNUGUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O3S2/c1-4-5-10-32-20-12-17(22(24,25)26)8-6-16(20)13-27-21(29)14(2)15-7-9-19(18(23)11-15)28-33(3,30)31/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3,(H,27,29).
What are the key properties of N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 506.59 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-butylsulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 122193017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).