5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole

C21H17NO4S — CID 25211939

IUPAC5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3cccc(Oc4ccccc4)c3)nc2c1
InChIInChI=1S/C21H17NO4S/c1-2-27(23,24)18-11-12-20-19(14-18)22-21(26-20)15-7-6-10-17(13-15)25-16-8-4-3-5-9-16/h3-14H,2H2,1H3
InChIKeyOHQVYKMASFXUGZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.08
Rot. Bonds5

About 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole

5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole (PubChem CID 25211939) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole
PubChem CID25211939
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3cccc(Oc4ccccc4)c3)nc2c1
InChIInChI=1S/C21H17NO4S/c1-2-27(23,24)18-11-12-20-19(14-18)22-21(26-20)15-7-6-10-17(13-15)25-16-8-4-3-5-9-16/h3-14H,2H2,1H3
InChIKeyOHQVYKMASFXUGZ-UHFFFAOYSA-N
XLogP5.08
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole
CID 25109292
3-[5-[[2-(3-Aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
CID 3135656
N-(2,5-Dimethylphenyl)-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}acetamide
CID 5308176
N-(2,3-Dimethylphenyl)-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}acetamide
CID 5308518
N-(3-Acetylphenyl)-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}acetamide
CID 16008083
N-(2,5-Difluorophenyl)-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}acetamide
CID 16008085
N-[2-(4-Fluorophenyl)-1,3-benzoxazol-5-YL]-2-[(4-methylphenyl)sulfanyl]acetamide
CID 16015862
N-(4-acetylphenyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860716
N-methyl-2-naphthalen-2-yl-1,3-benzoxazole-5-sulfonamide
CID 25211124
N-(4-Benzooxazol-2-yl-phenyl)-benzenesulfonamide
CID 648231
N-[4-(3-Benzooxazol-2-yl-phenylsulfamoyl)-phenyl]-acetamide
CID 1107661
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2095832

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole (CID 25211939) is 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3cccc(Oc4ccccc4)c3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole?
The InChIKey is OHQVYKMASFXUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-2-27(23,24)18-11-12-20-19(14-18)22-21(26-20)15-7-6-10-17(13-15)25-16-8-4-3-5-9-16/h3-14H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole has a molecular weight of 379.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 25211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).