N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide

C16H18FNO3S — CID 30365901

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C16H18FNO3S/c1-12-8-13(2)10-15(9-12)21-7-6-18-22(19,20)16-5-3-4-14(17)11-16/h3-5,8-11,18H,6-7H2,1-2H3
InChIKeyZHRYAPQMTKAAFF-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.80
Rot. Bonds6

About N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide

N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide (PubChem CID 30365901) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
PubChem CID30365901
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C16H18FNO3S/c1-12-8-13(2)10-15(9-12)21-7-6-18-22(19,20)16-5-3-4-14(17)11-16/h3-5,8-11,18H,6-7H2,1-2H3
InChIKeyZHRYAPQMTKAAFF-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 30365872
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30867149
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
N-(2-ethoxyethyl)-3-fluorobenzenesulfonamide
CID 47304916
4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099147
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
N-[2-(3-fluorophenoxy)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 113099287
N-[2-(2-aminoethoxy)ethyl]-3-fluorobenzenesulfonamide
CID 55243530
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
N-[2-(3-fluorophenoxy)ethyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 35101237
N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 49237977

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide (CID 30365901) is N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide is Cc1cc(C)cc(OCCNS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is ZHRYAPQMTKAAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-12-8-13(2)10-15(9-12)21-7-6-18-22(19,20)16-5-3-4-14(17)11-16/h3-5,8-11,18H,6-7H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 323.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 30365901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).