2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

C21H23BrN2O4S — CID 22574724

IUPAC2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1C
InChIInChI=1S/C21H23BrN2O4S/c1-14-11-17(12-22)9-10-18(14)19-7-5-6-8-20(19)29(25,26)24(13-27-4)21-15(2)16(3)28-23-21/h5-11H,12-13H2,1-4H3
InChIKeyPCGZCTSCYFCKKB-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 22574724) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
PubChem CID22574724
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1C
InChIInChI=1S/C21H23BrN2O4S/c1-14-11-17(12-22)9-10-18(14)19-7-5-6-8-20(19)29(25,26)24(13-27-4)21-15(2)16(3)28-23-21/h5-11H,12-13H2,1-4H3
InChIKeyPCGZCTSCYFCKKB-UHFFFAOYSA-N
XLogP4.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4'-(bromomethyl)-N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-N-((2-methoxyethoxy)methyl)-[1,1'-biphenyl]-2-sulfonamide
CID 22574679
2-[4-(bromomethyl)-2-(2-fluoroethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574785
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide
CID 167483528
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-(4-formyl-2-propylphenyl)-N-(methoxymethyl)benzenesulfonamide
CID 11476257
4'-(bromomethyl)-N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-N-(methoxymethyl)-[1,1'-biphenyl]-2-sulfonamide
CID 11477967
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide
CID 22574698
N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-4'-(hydroxymethyl)-N-(methoxymethyl)-[1,1'-biphenyl]-2-sulfonamide
CID 22574841
2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574863
2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 22574893
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-ethyl-4-(hydroxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 22574896
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-propylphenyl]-N-(1-methoxyethyl)benzenesulfonamide
CID 22574978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 22574724) is 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is COCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1C.
What is the InChIKey of 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is PCGZCTSCYFCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-14-11-17(12-22)9-10-18(14)19-7-5-6-8-20(19)29(25,26)24(13-27-4)21-15(2)16(3)28-23-21/h5-11H,12-13H2,1-4H3.
What are the key properties of 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 479.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).