N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H22N4O6S2 — CID 646995

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-3-25(4-2)33(27,28)16-8-5-14(6-9-16)20-23-24-21(31-20)32-12-19(26)22-15-7-10-17-18(11-15)30-13-29-17/h5-11H,3-4,12-13H2,1-2H3,(H,22,26)
InChIKeyVLCJQBWXQNBBIA-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.23
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 646995) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID646995
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-3-25(4-2)33(27,28)16-8-5-14(6-9-16)20-23-24-21(31-20)32-12-19(26)22-15-7-10-17-18(11-15)30-13-29-17/h5-11H,3-4,12-13H2,1-2H3,(H,22,26)
InChIKeyVLCJQBWXQNBBIA-UHFFFAOYSA-N
XLogP3.23
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(4-Diethylsulfamoyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(3,5-dimethoxy-phenyl)-acetamide
CID 3184984
N-1,3-benzodioxol-5-yl-3-(1-pyrrolidinylsulfonyl)benzamide
CID 1528124
N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2561393
N-(3-methoxyphenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162654855
N-(4-methoxyphenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162660683
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
N-{[5-({[(2H-1,3-Benzodioxol-5-YL)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-4-methoxybenzamide
CID 4152358
N-(1,3-benzodioxol-5-yl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 1164175
2-[5-(4-Diethylsulfamoyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(4-methoxy-phenyl)-acetamide
CID 1167992
2-[5-(4-Diethylsulfamoyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3184983
N-{[5-({[(2H-1,3-Benzodioxol-5-YL)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-2-fluorobenzamide
CID 4099514
N-((5-((2-(benzo[d][1,3]dioxol-5-ylamino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-fluorobenzamide
CID 16832492

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 646995) is N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VLCJQBWXQNBBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-3-25(4-2)33(27,28)16-8-5-14(6-9-16)20-23-24-21(31-20)32-12-19(26)22-15-7-10-17-18(11-15)30-13-29-17/h5-11H,3-4,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 490.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 646995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).