2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

C25H30BrFN2O6S — CID 22574785

IUPAC2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1COCCF
InChIInChI=1S/C25H30BrFN2O6S/c1-18-19(2)35-28-25(18)29(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-26)14-21(22)16-33-11-10-27/h4-9,14H,10-13,15-17H2,1-3H3
InChIKeyYIFHCHARMFJDGH-UHFFFAOYSA-N
MW585.49 g/mol
LogP5.16
Rot. Bonds14

About 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574785) has the molecular formula C25H30BrFN2O6S and a molecular weight of 585.49 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22574785
Molecular FormulaC25H30BrFN2O6S
Molecular Weight585.49 g/mol
Exact Mass584.10
IUPAC Name2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1COCCF
InChIInChI=1S/C25H30BrFN2O6S/c1-18-19(2)35-28-25(18)29(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-26)14-21(22)16-33-11-10-27/h4-9,14H,10-13,15-17H2,1-3H3
InChIKeyYIFHCHARMFJDGH-UHFFFAOYSA-N
XLogP5.16
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574785) is 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1COCCF.
What is the InChIKey of 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is YIFHCHARMFJDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN2O6S/c1-18-19(2)35-28-25(18)29(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-26)14-21(22)16-33-11-10-27/h4-9,14H,10-13,15-17H2,1-3H3.
What are the key properties of 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 585.49 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).