methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C13H15N3O5S2 — CID 647980

IUPACmethyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1
InChIInChI=1S/C13H15N3O5S2/c1-3-23(18,19)16-10-6-4-9(5-7-10)12-14-15-13(21-12)22-8-11(17)20-2/h4-7,16H,3,8H2,1-2H3
InChIKeyKAAOWIFVRHVQDC-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 647980) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID647980
Molecular FormulaC13H15N3O5S2
Molecular Weight357.41 g/mol
Exact Mass357.05
IUPAC Namemethyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1
InChIInChI=1S/C13H15N3O5S2/c1-3-23(18,19)16-10-6-4-9(5-7-10)12-14-15-13(21-12)22-8-11(17)20-2/h4-7,16H,3,8H2,1-2H3
InChIKeyKAAOWIFVRHVQDC-UHFFFAOYSA-N
XLogP1.76
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201439
N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 43811926
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432675
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432743
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3201462
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 5079203
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432749
2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3201480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 647980) is methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1.
What is the InChIKey of methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KAAOWIFVRHVQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S2/c1-3-23(18,19)16-10-6-4-9(5-7-10)12-14-15-13(21-12)22-8-11(17)20-2/h4-7,16H,3,8H2,1-2H3.
What are the key properties of methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 357.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 647980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).