2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C19H26N4O6S3 — CID 25338845

IUPAC2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)o2)c1
InChIInChI=1S/C19H26N4O6S3/c1-4-23(5-2)32(27,28)16-8-6-7-14(11-16)18-20-21-19(29-18)30-12-17(24)22(3)15-9-10-31(25,26)13-15/h6-8,11,15H,4-5,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyDVQDSAGFIYAGQF-HNNXBMFYSA-N
MW502.64 g/mol
LogP1.50
Rot. Bonds9

About 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 25338845) has the molecular formula C19H26N4O6S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID25338845
Molecular FormulaC19H26N4O6S3
Molecular Weight502.64 g/mol
Exact Mass502.10
IUPAC Name2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)o2)c1
InChIInChI=1S/C19H26N4O6S3/c1-4-23(5-2)32(27,28)16-8-6-7-14(11-16)18-20-21-19(29-18)30-12-17(24)22(3)15-9-10-31(25,26)13-15/h6-8,11,15H,4-5,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyDVQDSAGFIYAGQF-HNNXBMFYSA-N
XLogP1.50
TPSA130.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7562760
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
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536588
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40842820
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7805582
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 25338845) is 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)o2)c1.
What is the InChIKey of 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is DVQDSAGFIYAGQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O6S3/c1-4-23(5-2)32(27,28)16-8-6-7-14(11-16)18-20-21-19(29-18)30-12-17(24)22(3)15-9-10-31(25,26)13-15/h6-8,11,15H,4-5,9-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 502.64 g/mol, XLogP of 1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 25338845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).