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

C23H28F4N2O3S2 — CID 122193018

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H28F4N2O3S2/c1-4-5-6-11-33-21-13-18(23(25,26)27)9-7-17(21)14-28-22(30)15(2)16-8-10-20(19(24)12-16)29-34(3,31)32/h7-10,12-13,15,29H,4-6,11,14H2,1-3H3,(H,28,30)
InChIKeyPDCSEXQVWIDYNE-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.92
Rot. Bonds11

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 122193018) has the molecular formula C23H28F4N2O3S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID122193018
Molecular FormulaC23H28F4N2O3S2
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H28F4N2O3S2/c1-4-5-6-11-33-21-13-18(23(25,26)27)9-7-17(21)14-28-22(30)15(2)16-8-10-20(19(24)12-16)29-34(3,31)32/h7-10,12-13,15,29H,4-6,11,14H2,1-3H3,(H,28,30)
InChIKeyPDCSEXQVWIDYNE-UHFFFAOYSA-N
XLogP5.92
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 122193018) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide is CCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is PDCSEXQVWIDYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N2O3S2/c1-4-5-6-11-33-21-13-18(23(25,26)27)9-7-17(21)14-28-22(30)15(2)16-8-10-20(19(24)12-16)29-34(3,31)32/h7-10,12-13,15,29H,4-6,11,14H2,1-3H3,(H,28,30).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 520.61 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 122193018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).