N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C21H21F2NO4S — CID 90577812

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C21H21F2NO4S/c1-15(2)29(26,27)18-8-5-16(6-9-18)13-21(25)24-11-3-4-12-28-20-10-7-17(22)14-19(20)23/h5-10,14-15H,11-13H2,1-2H3,(H,24,25)
InChIKeyLVUJMQCWZBJNNX-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.89
Rot. Bonds7

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 90577812) has the molecular formula C21H21F2NO4S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID90577812
Molecular FormulaC21H21F2NO4S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C21H21F2NO4S/c1-15(2)29(26,27)18-8-5-16(6-9-18)13-21(25)24-11-3-4-12-28-20-10-7-17(22)14-19(20)23/h5-10,14-15H,11-13H2,1-2H3,(H,24,25)
InChIKeyLVUJMQCWZBJNNX-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
N-[4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]phenyl]acetamide
CID 90577902
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
CID 90577572

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 90577812) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccc(F)cc2F)cc1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is LVUJMQCWZBJNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4S/c1-15(2)29(26,27)18-8-5-16(6-9-18)13-21(25)24-11-3-4-12-28-20-10-7-17(22)14-19(20)23/h5-10,14-15H,11-13H2,1-2H3,(H,24,25).
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 421.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 90577812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).