ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C23H25N5O7S2 — CID 44921275

IUPACethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIInChI=1S/C23H25N5O7S2/c1-4-34-22(31)17-7-5-6-8-18(17)25-19(29)14-36-23-27-26-20(35-23)13-24-21(30)15-9-11-16(12-10-15)37(32,33)28(2)3/h5-12H,4,13-14H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyQOVGWWVMKZJFNB-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.16
Rot. Bonds11

About ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 44921275) has the molecular formula C23H25N5O7S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID44921275
Molecular FormulaC23H25N5O7S2
Molecular Weight547.62 g/mol
Exact Mass547.12
IUPAC Nameethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIInChI=1S/C23H25N5O7S2/c1-4-34-22(31)17-7-5-6-8-18(17)25-19(29)14-36-23-27-26-20(35-23)13-24-21(30)15-9-11-16(12-10-15)37(32,33)28(2)3/h5-12H,4,13-14H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyQOVGWWVMKZJFNB-UHFFFAOYSA-N
XLogP2.16
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-(dimethylsulfamoyl)-N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7502536
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502143
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562154
ethyl 2-[[2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3968403
3,4,5-trimethoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4220668
N-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502166
3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4087582
N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502147
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
ethyl 2-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44956607
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
CID 4154094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 44921275) is ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1.
What is the InChIKey of ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is QOVGWWVMKZJFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O7S2/c1-4-34-22(31)17-7-5-6-8-18(17)25-19(29)14-36-23-27-26-20(35-23)13-24-21(30)15-9-11-16(12-10-15)37(32,33)28(2)3/h5-12H,4,13-14H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 547.62 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44921275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).