methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate

C21H22N2O6S — CID 87745429

IUPACmethyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate
SMILESCCN(Oc1ccc(-c2cocn2)c(C)c1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C21H22N2O6S/c1-5-23(29-16-7-9-18(15(3)10-16)20-12-28-13-22-20)30(25,26)17-8-6-14(2)19(11-17)21(24)27-4/h6-13H,5H2,1-4H3
InChIKeyJJEQBOQLEVHZPO-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.75
Rot. Bonds7

About methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate

methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate (PubChem CID 87745429) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate
PubChem CID87745429
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namemethyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate
SMILESCCN(Oc1ccc(-c2cocn2)c(C)c1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C21H22N2O6S/c1-5-23(29-16-7-9-18(15(3)10-16)20-12-28-13-22-20)30(25,26)17-8-6-14(2)19(11-17)21(24)27-4/h6-13H,5H2,1-4H3
InChIKeyJJEQBOQLEVHZPO-UHFFFAOYSA-N
XLogP3.75
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate
CID 87747264
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate
CID 90756042
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87746792
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate (CID 87745429) is methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate is CCN(Oc1ccc(-c2cocn2)c(C)c1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate?
The InChIKey is JJEQBOQLEVHZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-5-23(29-16-7-9-18(15(3)10-16)20-12-28-13-22-20)30(25,26)17-8-6-14(2)19(11-17)21(24)27-4/h6-13H,5H2,1-4H3.
What are the key properties of methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate?
methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate has a molecular weight of 430.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87745429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).