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

C25H30N2O7S — CID 22574682

IUPACethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OCC)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C25H30N2O7S/c1-6-32-15-20-14-19(25(28)33-7-2)12-13-21(20)22-10-8-9-11-23(22)35(29,30)27(16-31-5)24-17(3)18(4)34-26-24/h8-14H,6-7,15-16H2,1-5H3
InChIKeyVEBRZOYDORLACY-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.47
Rot. Bonds11

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

ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate (PubChem CID 22574682) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
PubChem CID22574682
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC Nameethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OCC)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C25H30N2O7S/c1-6-32-15-20-14-19(25(28)33-7-2)12-13-21(20)22-10-8-9-11-23(22)35(29,30)27(16-31-5)24-17(3)18(4)34-26-24/h8-14H,6-7,15-16H2,1-5H3
InChIKeyVEBRZOYDORLACY-UHFFFAOYSA-N
XLogP4.47
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
The IUPAC name of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate (CID 22574682) is ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate.
What is the SMILES notation for ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
The canonical SMILES for ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate is CCOCc1cc(C(=O)OCC)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
The InChIKey is VEBRZOYDORLACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-6-32-15-20-14-19(25(28)33-7-2)12-13-21(20)22-10-8-9-11-23(22)35(29,30)27(16-31-5)24-17(3)18(4)34-26-24/h8-14H,6-7,15-16H2,1-5H3.
What are the key properties of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate?
ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate has a molecular weight of 502.59 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate is sourced from PubChem (CID 22574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).