methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate

C23H26N2O6S — CID 22574657

IUPACmethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OC)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C23H26N2O6S/c1-6-17-13-18(23(26)30-5)11-12-19(17)20-9-7-8-10-21(20)32(27,28)25(14-29-4)22-15(2)16(3)31-24-22/h7-13H,6,14H2,1-5H3
InChIKeyNRKBFZQOMKKOTG-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.11
Rot. Bonds8

About methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate

methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate (PubChem CID 22574657) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate
PubChem CID22574657
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Namemethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OC)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C23H26N2O6S/c1-6-17-13-18(23(26)30-5)11-12-19(17)20-9-7-8-10-21(20)32(27,28)25(14-29-4)22-15(2)16(3)31-24-22/h7-13H,6,14H2,1-5H3
InChIKeyNRKBFZQOMKKOTG-UHFFFAOYSA-N
XLogP4.11
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate?
The IUPAC name of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate (CID 22574657) is methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate.
What is the SMILES notation for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate?
The canonical SMILES for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate is CCc1cc(C(=O)OC)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate?
The InChIKey is NRKBFZQOMKKOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-6-17-13-18(23(26)30-5)11-12-19(17)20-9-7-8-10-21(20)32(27,28)25(14-29-4)22-15(2)16(3)31-24-22/h7-13H,6,14H2,1-5H3.
What are the key properties of methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate?
methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate has a molecular weight of 458.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-ethylbenzoate is sourced from PubChem (CID 22574657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).