2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C24H31F4N3O3S — CID 89441692

IUPAC2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCCCCCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(=O)(=O)CC)c(F)c1
InChIInChI=1S/C24H31F4N3O3S/c1-4-6-7-8-9-20-18(11-13-22(30-20)24(26,27)28)15-29-23(32)16(3)17-10-12-21(19(25)14-17)31-35(33,34)5-2/h10-14,16,31H,4-9,15H2,1-3H3,(H,29,32)
InChIKeyZZAJNFFWMTXGFI-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.54
Rot. Bonds12

About 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89441692) has the molecular formula C24H31F4N3O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID89441692
Molecular FormulaC24H31F4N3O3S
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Name2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCCCCCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(=O)(=O)CC)c(F)c1
InChIInChI=1S/C24H31F4N3O3S/c1-4-6-7-8-9-20-18(11-13-22(30-20)24(26,27)28)15-29-23(32)16(3)17-10-12-21(19(25)14-17)31-35(33,34)5-2/h10-14,16,31H,4-9,15H2,1-3H3,(H,29,32)
InChIKeyZZAJNFFWMTXGFI-UHFFFAOYSA-N
XLogP5.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89441692) is 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CCCCCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(=O)(=O)CC)c(F)c1.
What is the InChIKey of 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is ZZAJNFFWMTXGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O3S/c1-4-6-7-8-9-20-18(11-13-22(30-20)24(26,27)28)15-29-23(32)16(3)17-10-12-21(19(25)14-17)31-35(33,34)5-2/h10-14,16,31H,4-9,15H2,1-3H3,(H,29,32).
What are the key properties of 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 517.59 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylsulfonylamino)-3-fluorophenyl]-N-[[2-hexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89441692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).