ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate

C23H24N2O7S — CID 20860736

IUPACethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1
InChIInChI=1S/C23H24N2O7S/c1-4-31-23(27)16-8-10-18(11-9-16)24-21(26)14-33(28,29)13-20-15(2)32-22(25-20)17-6-5-7-19(12-17)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,26)
InChIKeyYRHCVMBQEPFFKI-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.39
Rot. Bonds9

About ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate

ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate (PubChem CID 20860736) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
PubChem CID20860736
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Nameethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1
InChIInChI=1S/C23H24N2O7S/c1-4-31-23(27)16-8-10-18(11-9-16)24-21(26)14-33(28,29)13-20-15(2)32-22(25-20)17-6-5-7-19(12-17)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,26)
InChIKeyYRHCVMBQEPFFKI-UHFFFAOYSA-N
XLogP3.39
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20860717
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 6622245
methyl 4-[[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]benzoate
CID 110356115
N-(4-fluoro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860754
N-[3-[butyl(ethyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3240512
N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 46255303
1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458
N-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110353120
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 20860779
1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 149071004
N-(3-acetamidophenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356085
1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 147995538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate (CID 20860736) is ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate?
The InChIKey is YRHCVMBQEPFFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-4-31-23(27)16-8-10-18(11-9-16)24-21(26)14-33(28,29)13-20-15(2)32-22(25-20)17-6-5-7-19(12-17)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate has a molecular weight of 472.52 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate is sourced from PubChem (CID 20860736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).