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

C22H25BrN2O4S — CID 22574893

IUPAC2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C22H25BrN2O4S/c1-5-18-12-17(13-23)10-11-19(18)20-8-6-7-9-21(20)30(26,27)25(14-28-4)22-15(2)16(3)29-24-22/h6-12H,5,13-14H2,1-4H3
InChIKeyGOWDDKQKFNZZAN-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.21
Rot. Bonds8

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

2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 22574893) has the molecular formula C22H25BrN2O4S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
PubChem CID22574893
Molecular FormulaC22H25BrN2O4S
Molecular Weight493.42 g/mol
Exact Mass492.07
IUPAC Name2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C22H25BrN2O4S/c1-5-18-12-17(13-23)10-11-19(18)20-8-6-7-9-21(20)30(26,27)25(14-28-4)22-15(2)16(3)29-24-22/h6-12H,5,13-14H2,1-4H3
InChIKeyGOWDDKQKFNZZAN-UHFFFAOYSA-N
XLogP5.21
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 22574893) is 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is GOWDDKQKFNZZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S/c1-5-18-12-17(13-23)10-11-19(18)20-8-6-7-9-21(20)30(26,27)25(14-28-4)22-15(2)16(3)29-24-22/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 493.42 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-ethylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).