methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate

C26H32N2O8S — CID 167442621

IUPACmethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OC)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C26H32N2O8S/c1-6-34-16-21-15-20(26(29)33-5)11-12-22(21)23-9-7-8-10-24(23)37(30,31)28(17-35-14-13-32-4)25-18(2)19(3)36-27-25/h7-12,15H,6,13-14,16-17H2,1-5H3
InChIKeyGVUYRXNOWIKPFI-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.10
Rot. Bonds13

About methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate

methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate (PubChem CID 167442621) has the molecular formula C26H32N2O8S and a molecular weight of 532.62 g/mol. Its IUPAC name is methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
PubChem CID167442621
Molecular FormulaC26H32N2O8S
Molecular Weight532.62 g/mol
Exact Mass532.19
IUPAC Namemethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OC)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C26H32N2O8S/c1-6-34-16-21-15-20(26(29)33-5)11-12-22(21)23-9-7-8-10-24(23)37(30,31)28(17-35-14-13-32-4)25-18(2)19(3)36-27-25/h7-12,15H,6,13-14,16-17H2,1-5H3
InChIKeyGVUYRXNOWIKPFI-UHFFFAOYSA-N
XLogP4.10
TPSA117.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide
CID 11178608
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-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
The IUPAC name of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate (CID 167442621) is methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate.
What is the SMILES notation for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
The canonical SMILES for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate is CCOCc1cc(C(=O)OC)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C.
What is the InChIKey of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
The InChIKey is GVUYRXNOWIKPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O8S/c1-6-34-16-21-15-20(26(29)33-5)11-12-22(21)23-9-7-8-10-24(23)37(30,31)28(17-35-14-13-32-4)25-18(2)19(3)36-27-25/h7-12,15H,6,13-14,16-17H2,1-5H3.
What are the key properties of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate has a molecular weight of 532.62 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate is sourced from PubChem (CID 167442621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).