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

C17H23N3O5S2 — CID 7807654

IUPACpropan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC(C)C)o2)c1
InChIInChI=1S/C17H23N3O5S2/c1-5-20(6-2)27(22,23)14-9-7-8-13(10-14)16-18-19-17(25-16)26-11-15(21)24-12(3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyCZLNOZJCHBXGIX-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.81
Rot. Bonds9

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

propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 7807654) has the molecular formula C17H23N3O5S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID7807654
Molecular FormulaC17H23N3O5S2
Molecular Weight413.52 g/mol
Exact Mass413.11
IUPAC Namepropan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC(C)C)o2)c1
InChIInChI=1S/C17H23N3O5S2/c1-5-20(6-2)27(22,23)14-9-7-8-13(10-14)16-18-19-17(25-16)26-11-15(21)24-12(3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyCZLNOZJCHBXGIX-UHFFFAOYSA-N
XLogP2.81
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
propan-2-yl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 861527
3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 41001029
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
3-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589467
N,N-diethyl-3-[5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2689754
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 3927125
N,N-diethyl-3-[5-[3-(methylsulfamoyl)propylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 56528929
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 25338845

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 7807654) is propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC(C)C)o2)c1.
What is the InChIKey of propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CZLNOZJCHBXGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S2/c1-5-20(6-2)27(22,23)14-9-7-8-13(10-14)16-18-19-17(25-16)26-11-15(21)24-12(3)4/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 413.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7807654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).