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

C22H25BrN2O5S — CID 22574863

IUPAC2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-16-17(2)30-24-22(16)25(15-29-13-12-28-3)31(26,27)21-7-5-4-6-20(21)19-10-8-18(14-23)9-11-19/h4-11H,12-15H2,1-3H3
InChIKeyFZEOSDFPQDKMQE-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.67
Rot. Bonds10

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

2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574863) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22574863
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Name2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-16-17(2)30-24-22(16)25(15-29-13-12-28-3)31(26,27)21-7-5-4-6-20(21)19-10-8-18(14-23)9-11-19/h4-11H,12-15H2,1-3H3
InChIKeyFZEOSDFPQDKMQE-UHFFFAOYSA-N
XLogP4.67
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574863) is 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)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)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is FZEOSDFPQDKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-16-17(2)30-24-22(16)25(15-29-13-12-28-3)31(26,27)21-7-5-4-6-20(21)19-10-8-18(14-23)9-11-19/h4-11H,12-15H2,1-3H3.
What are the key properties of 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 509.42 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).