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

C23H27BrN2O5S — CID 11477967

IUPAC2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C23H27BrN2O5S/c1-5-30-14-19-12-18(13-24)10-11-20(19)21-8-6-7-9-22(21)32(27,28)26(15-29-4)23-16(2)17(3)31-25-23/h6-12H,5,13-15H2,1-4H3
InChIKeyUWFXMARRGOQKSL-UHFFFAOYSA-N
MW523.45 g/mol
LogP5.19
Rot. Bonds10

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

2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 11477967) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
PubChem CID11477967
Molecular FormulaC23H27BrN2O5S
Molecular Weight523.45 g/mol
Exact Mass522.08
IUPAC Name2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C23H27BrN2O5S/c1-5-30-14-19-12-18(13-24)10-11-20(19)21-8-6-7-9-22(21)32(27,28)26(15-29-4)23-16(2)17(3)31-25-23/h6-12H,5,13-15H2,1-4H3
InChIKeyUWFXMARRGOQKSL-UHFFFAOYSA-N
XLogP5.19
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 11477967) is 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(CBr)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is UWFXMARRGOQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c1-5-30-14-19-12-18(13-24)10-11-20(19)21-8-6-7-9-22(21)32(27,28)26(15-29-4)23-16(2)17(3)31-25-23/h6-12H,5,13-15H2,1-4H3.
What are the key properties of 2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
2-[4-(bromomethyl)-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 523.45 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 11477967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).