N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide

C21H19ClFNO4S — CID 4539820

IUPACN-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1ccc(OCCOc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H19ClFNO4S/c1-24(29(25,26)21-9-5-3-7-19(21)23)16-10-12-17(13-11-16)27-14-15-28-20-8-4-2-6-18(20)22/h2-13H,14-15H2,1H3
InChIKeyBUOIPNZXBKPQNG-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.76
Rot. Bonds8

About N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide

N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 4539820) has the molecular formula C21H19ClFNO4S and a molecular weight of 435.90 g/mol. Its IUPAC name is N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide
PubChem CID4539820
Molecular FormulaC21H19ClFNO4S
Molecular Weight435.90 g/mol
Exact Mass435.07
IUPAC NameN-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1ccc(OCCOc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H19ClFNO4S/c1-24(29(25,26)21-9-5-3-7-19(21)23)16-10-12-17(13-11-16)27-14-15-28-20-8-4-2-6-18(20)22/h2-13H,14-15H2,1H3
InChIKeyBUOIPNZXBKPQNG-UHFFFAOYSA-N
XLogP4.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide (CID 4539820) is N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide is CN(c1ccc(OCCOc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is BUOIPNZXBKPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4S/c1-24(29(25,26)21-9-5-3-7-19(21)23)16-10-12-17(13-11-16)27-14-15-28-20-8-4-2-6-18(20)22/h2-13H,14-15H2,1H3.
What are the key properties of N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide?
N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 435.90 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 4539820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).