ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C21H22N4O6S2 — CID 3201439

IUPACethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-3-30-20(27)15-7-9-16(10-8-15)22-18(26)13-32-21-24-23-19(31-21)14-5-11-17(12-6-14)25-33(28,29)4-2/h5-12,25H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyPJMDNKNULLELMO-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.41
Rot. Bonds10

About ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3201439) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3201439
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Nameethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-3-30-20(27)15-7-9-16(10-8-15)22-18(26)13-32-21-24-23-19(31-21)14-5-11-17(12-6-14)25-33(28,29)4-2/h5-12,25H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyPJMDNKNULLELMO-UHFFFAOYSA-N
XLogP3.41
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 43811926
propyl 4-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 7277493
methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201436
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3201443
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980
N-(4-acetylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3305415
ethyl 4-[[2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3969632
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
N-methyl-4-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 8581982
2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3201394
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3201439) is ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PJMDNKNULLELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-3-30-20(27)15-7-9-16(10-8-15)22-18(26)13-32-21-24-23-19(31-21)14-5-11-17(12-6-14)25-33(28,29)4-2/h5-12,25H,3-4,13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 490.56 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3201439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).