methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate

C20H20N2O8S — CID 153381081

IUPACmethyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(-c2cc(NS(=O)(=O)c3c(OC)cccc3OC)no2)c1
InChIInChI=1S/C20H20N2O8S/c1-26-14-9-8-12(20(23)29-4)10-13(14)17-11-18(21-30-17)22-31(24,25)19-15(27-2)6-5-7-16(19)28-3/h5-11H,1-4H3,(H,21,22)
InChIKeyIMAOSCOVSCKYDH-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.95
Rot. Bonds8

About methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate

methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate (PubChem CID 153381081) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate
PubChem CID153381081
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Namemethyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(-c2cc(NS(=O)(=O)c3c(OC)cccc3OC)no2)c1
InChIInChI=1S/C20H20N2O8S/c1-26-14-9-8-12(20(23)29-4)10-13(14)17-11-18(21-30-17)22-31(24,25)19-15(27-2)6-5-7-16(19)28-3/h5-11H,1-4H3,(H,21,22)
InChIKeyIMAOSCOVSCKYDH-UHFFFAOYSA-N
XLogP2.95
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate (CID 153381081) is methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(-c2cc(NS(=O)(=O)c3c(OC)cccc3OC)no2)c1.
What is the InChIKey of methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate?
The InChIKey is IMAOSCOVSCKYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-26-14-9-8-12(20(23)29-4)10-13(14)17-11-18(21-30-17)22-31(24,25)19-15(27-2)6-5-7-16(19)28-3/h5-11H,1-4H3,(H,21,22).
What are the key properties of methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate?
methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate has a molecular weight of 448.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-1,2-oxazol-5-yl]-4-methoxybenzoate is sourced from PubChem (CID 153381081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).