(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate

C20H20N2O5S — CID 55553535

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C20H20N2O5S/c1-2-11-28(24,25)22-17-10-6-9-16(12-17)20(23)27-14-18-13-26-19(21-18)15-7-4-3-5-8-15/h3-10,12-13,22H,2,11,14H2,1H3
InChIKeyATVCBBIBRGEKDQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.85
Rot. Bonds8

About (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate

(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate (PubChem CID 55553535) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate
PubChem CID55553535
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C20H20N2O5S/c1-2-11-28(24,25)22-17-10-6-9-16(12-17)20(23)27-14-18-13-26-19(21-18)15-7-4-3-5-8-15/h3-10,12-13,22H,2,11,14H2,1H3
InChIKeyATVCBBIBRGEKDQ-UHFFFAOYSA-N
XLogP3.85
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]benzoate
CID 51262315
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 3-bromobenzoate
CID 32654742
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
(2-phenyl-1,3-oxazol-4-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505934
(2-phenyl-1,3-oxazol-4-yl)methyl 6-methoxypyridine-3-carboxylate
CID 18099446
(2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 18199699
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 55543565
[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55552969
(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 18085109
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552857
N-phenylmethoxy-3-(propylsulfonylamino)benzamide
CID 32581421
(2-phenyl-1,3-oxazol-4-yl)methyl 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
CID 42983666

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate (CID 55553535) is (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)OCc2coc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate?
The InChIKey is ATVCBBIBRGEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-11-28(24,25)22-17-10-6-9-16(12-17)20(23)27-14-18-13-26-19(21-18)15-7-4-3-5-8-15/h3-10,12-13,22H,2,11,14H2,1H3.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate?
(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate has a molecular weight of 400.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 55553535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).