2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C20H22N4O6S2 — CID 2420364

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1OC
InChIInChI=1S/C20H22N4O6S2/c1-28-16-8-5-14(11-17(16)29-2)19-23-24-20(30-19)31-12-18(25)22-10-9-13-3-6-15(7-4-13)32(21,26)27/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H2,21,26,27)
InChIKeyBOAATSFEKFGRTH-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.85
Rot. Bonds10

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 2420364) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID2420364
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1OC
InChIInChI=1S/C20H22N4O6S2/c1-28-16-8-5-14(11-17(16)29-2)19-23-24-20(30-19)31-12-18(25)22-10-9-13-3-6-15(7-4-13)32(21,26)27/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H2,21,26,27)
InChIKeyBOAATSFEKFGRTH-UHFFFAOYSA-N
XLogP1.85
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 2420364) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is BOAATSFEKFGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-28-16-8-5-14(11-17(16)29-2)19-23-24-20(30-19)31-12-18(25)22-10-9-13-3-6-15(7-4-13)32(21,26)27/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H2,21,26,27).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 478.55 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 2420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).