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

C20H20N4O6S2 — CID 3201436

IUPACmethyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)o2)cc1
InChIInChI=1S/C20H20N4O6S2/c1-3-32(27,28)24-14-10-8-13(9-11-14)18-22-23-20(30-18)31-12-17(25)21-16-7-5-4-6-15(16)19(26)29-2/h4-11,24H,3,12H2,1-2H3,(H,21,25)
InChIKeyFCPNWOFBQONEKH-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.02
Rot. Bonds9

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

methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3201436) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3201436
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Namemethyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)o2)cc1
InChIInChI=1S/C20H20N4O6S2/c1-3-32(27,28)24-14-10-8-13(9-11-14)18-22-23-20(30-18)31-12-17(25)21-16-7-5-4-6-15(16)19(26)29-2/h4-11,24H,3,12H2,1-2H3,(H,21,25)
InChIKeyFCPNWOFBQONEKH-UHFFFAOYSA-N
XLogP3.02
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201484
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 5079203
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980
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
2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3201480
N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 43811926
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
N-(2-bromophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1432792
methyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4283660
2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 51140659
methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46266307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3201436) is methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)o2)cc1.
What is the InChIKey of methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FCPNWOFBQONEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-3-32(27,28)24-14-10-8-13(9-11-14)18-22-23-20(30-18)31-12-17(25)21-16-7-5-4-6-15(16)19(26)29-2/h4-11,24H,3,12H2,1-2H3,(H,21,25).
What are the key properties of methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 476.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3201436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).