N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide

C17H20FNO3S — CID 113100790

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCOc2c(C)cccc2C)ccc1F
InChIInChI=1S/C17H20FNO3S/c1-12-5-4-6-13(2)17(12)22-10-9-19-23(20,21)15-7-8-16(18)14(3)11-15/h4-8,11,19H,9-10H2,1-3H3
InChIKeyOAGIWXYHQDIHMX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.11
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 113100790) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID113100790
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCOc2c(C)cccc2C)ccc1F
InChIInChI=1S/C17H20FNO3S/c1-12-5-4-6-13(2)17(12)22-10-9-19-23(20,21)15-7-8-16(18)14(3)11-15/h4-8,11,19H,9-10H2,1-3H3
InChIKeyOAGIWXYHQDIHMX-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide 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

4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099147
N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113102526
3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101160
N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113100789
N-[2-(2,3-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100958
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
4-methoxy-3-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101166
4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492473
4-fluoro-3-methyl-N-(3-naphthalen-1-ylpropyl)benzenesulfonamide
CID 100696895
N-(2,6-dimethylphenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 56737871
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
4-chloro-N-[2-(3-chlorophenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113099484

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 113100790) is N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCOc2c(C)cccc2C)ccc1F.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is OAGIWXYHQDIHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-12-5-4-6-13(2)17(12)22-10-9-19-23(20,21)15-7-8-16(18)14(3)11-15/h4-8,11,19H,9-10H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 337.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 113100790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).