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

C25H31BrN2O6S — CID 22574679

IUPAC2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C25H31BrN2O6S/c1-5-32-16-21-14-20(15-26)10-11-22(21)23-8-6-7-9-24(23)35(29,30)28(17-33-13-12-31-4)25-18(2)19(3)34-27-25/h6-11,14H,5,12-13,15-17H2,1-4H3
InChIKeyOEHFJFJDEAZXBG-UHFFFAOYSA-N
MW567.50 g/mol
LogP5.21
Rot. Bonds13

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

2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574679) has the molecular formula C25H31BrN2O6S and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22574679
Molecular FormulaC25H31BrN2O6S
Molecular Weight567.50 g/mol
Exact Mass566.11
IUPAC Name2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C25H31BrN2O6S/c1-5-32-16-21-14-20(15-26)10-11-22(21)23-8-6-7-9-24(23)35(29,30)28(17-33-13-12-31-4)25-18(2)19(3)34-27-25/h6-11,14H,5,12-13,15-17H2,1-4H3
InChIKeyOEHFJFJDEAZXBG-UHFFFAOYSA-N
XLogP5.21
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 55.21
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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Related Compounds

N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-4'-formyl-N-((2-methoxyethoxy)methyl)-[1,1'-biphenyl]-2-sulfonamide
CID 22574827
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574623
2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574785
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574824
2-[4-(bromomethyl)-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 11156435
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide
CID 11178608
4'-(bromomethyl)-N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-N-(methoxymethyl)-[1,1'-biphenyl]-2-sulfonamide
CID 11477967
N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-4'-(hydroxymethyl)-N-((2-methoxyethoxy)methyl)-[1,1'-biphenyl]-2-sulfonamide
CID 22574640
Methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate
CID 22574657
N-(4,5-dimethyl-3-isoxazolyl)-4'-(ethoxycarbonyl)-2'-(ethoxymethyl)-N-(methoxymethyl)[1,1'-biphenyl]-2-sulfonamide
CID 22574682
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide
CID 22574698
2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 22574724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574679) is 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is CCOCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C.
What is the InChIKey of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is OEHFJFJDEAZXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O6S/c1-5-32-16-21-14-20(15-26)10-11-22(21)23-8-6-7-9-24(23)35(29,30)28(17-33-13-12-31-4)25-18(2)19(3)34-27-25/h6-11,14H,5,12-13,15-17H2,1-4H3.
What are the key properties of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 567.50 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).