N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide

C22H22FNO3S — CID 2300780

IUPACN-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCCOc2ccccc2Cc2ccccc2)c1
InChIInChI=1S/C22H22FNO3S/c1-17-11-12-20(23)22(15-17)28(25,26)24-13-14-27-21-10-6-5-9-19(21)16-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16H2,1H3
InChIKeyMLCSXZSUYBBQCI-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.08
Rot. Bonds8

About N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide

N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide (PubChem CID 2300780) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide
PubChem CID2300780
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC NameN-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCCOc2ccccc2Cc2ccccc2)c1
InChIInChI=1S/C22H22FNO3S/c1-17-11-12-20(23)22(15-17)28(25,26)24-13-14-27-21-10-6-5-9-19(21)16-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16H2,1H3
InChIKeyMLCSXZSUYBBQCI-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide (CID 2300780) is N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)NCCOc2ccccc2Cc2ccccc2)c1.
What is the InChIKey of N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide?
The InChIKey is MLCSXZSUYBBQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-17-11-12-20(23)22(15-17)28(25,26)24-13-14-27-21-10-6-5-9-19(21)16-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16H2,1H3.
What are the key properties of N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide?
N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-benzylphenoxy)ethyl]-2-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 2300780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).