sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide

C20H19N2NaO5S — CID 161320149

IUPACsodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide
SMILESCOCCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
InChIInChI=1S/C20H20N2O5S.Na/c1-14-19(20(21-27-14)16-6-4-3-5-7-16)15-8-10-17(11-9-15)28(24,25)22-18(23)12-13-26-2;/h3-11H,12-13H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyBLIBQWXXIJEOFD-UHFFFAOYSA-M
MW422.44 g/mol
LogP0.95
Rot. Bonds7

About sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide

sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide (PubChem CID 161320149) has the molecular formula C20H19N2NaO5S and a molecular weight of 422.44 g/mol. Its IUPAC name is sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide
PubChem CID161320149
Molecular FormulaC20H19N2NaO5S
Molecular Weight422.44 g/mol
Exact Mass422.09
IUPAC Namesodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide
SMILESCOCCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
InChIInChI=1S/C20H20N2O5S.Na/c1-14-19(20(21-27-14)16-6-4-3-5-7-16)15-8-10-17(11-9-15)28(24,25)22-18(23)12-13-26-2;/h3-11H,12-13H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyBLIBQWXXIJEOFD-UHFFFAOYSA-M
XLogP0.95
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide?
The IUPAC name of sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide (CID 161320149) is sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide.
What is the SMILES notation for sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide?
The canonical SMILES for sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide is COCCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+].
What is the InChIKey of sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide?
The InChIKey is BLIBQWXXIJEOFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N2O5S.Na/c1-14-19(20(21-27-14)16-6-4-3-5-7-16)15-8-10-17(11-9-15)28(24,25)22-18(23)12-13-26-2;/h3-11H,12-13H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide?
sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide has a molecular weight of 422.44 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide is sourced from PubChem (CID 161320149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).