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

C19H18N4O6S2 — CID 3201484

IUPACmethyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H18N4O6S2/c1-28-18(25)14-5-3-4-6-15(14)20-16(24)11-30-19-22-21-17(29-19)12-7-9-13(10-8-12)23-31(2,26)27/h3-10,23H,11H2,1-2H3,(H,20,24)
InChIKeyCOUBVNFOVHVBRQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.63
Rot. Bonds8

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

methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3201484) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3201484
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Namemethyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H18N4O6S2/c1-28-18(25)14-5-3-4-6-15(14)20-16(24)11-30-19-22-21-17(29-19)12-7-9-13(10-8-12)23-31(2,26)27/h3-10,23H,11H2,1-2H3,(H,20,24)
InChIKeyCOUBVNFOVHVBRQ-UHFFFAOYSA-N
XLogP2.63
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3201480
N-(2-bromophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1432792
N-(4-acetylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3305415
methyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4283660
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 51140659
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1432821
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3300380
methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46266307
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 24500361
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 5079203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3201484) is methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is COUBVNFOVHVBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c1-28-18(25)14-5-3-4-6-15(14)20-16(24)11-30-19-22-21-17(29-19)12-7-9-13(10-8-12)23-31(2,26)27/h3-10,23H,11H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 462.51 g/mol, XLogP of 2.63, 8 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-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3201484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).