N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide

C17H15F2NO3S — CID 59790328

IUPACN-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H15F2NO3S/c1-2-24(21,22)20-15-5-3-4-14(12-15)7-6-13-8-10-16(11-9-13)23-17(18)19/h3-5,8-12,17,20H,2H2,1H3
InChIKeyRQZWLTPIMXZNCX-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.45
Rot. Bonds5

About N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide

N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide (PubChem CID 59790328) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
PubChem CID59790328
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC NameN-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H15F2NO3S/c1-2-24(21,22)20-15-5-3-4-14(12-15)7-6-13-8-10-16(11-9-13)23-17(18)19/h3-5,8-12,17,20H,2H2,1H3
InChIKeyRQZWLTPIMXZNCX-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide 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-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-2-methoxyacetamide
CID 59790309
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane
CID 67537407
1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
CID 161144500
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
CID 145483173
N-[3-(dimethoxymethyl)phenyl]ethanesulfonamide
CID 168924991
3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
CID 70822444
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
CID 61460208
1-(difluoromethoxy)-3-(sulfamoylamino)benzene
CID 112573446
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339
1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
CID 59790322

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide (CID 59790328) is N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C#Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide?
The InChIKey is RQZWLTPIMXZNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c1-2-24(21,22)20-15-5-3-4-14(12-15)7-6-13-8-10-16(11-9-13)23-17(18)19/h3-5,8-12,17,20H,2H2,1H3.
What are the key properties of N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide?
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide has a molecular weight of 351.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 59790328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).