4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C21H22N4O6S2 — CID 18562159

IUPAC4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-25(2)33(28,29)17-10-6-15(7-11-17)20(27)22-12-19-23-24-21(31-19)32-13-18(26)14-4-8-16(30-3)9-5-14/h4-11H,12-13H2,1-3H3,(H,22,27)
InChIKeyMKTIEVVVEAYOPP-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.23
Rot. Bonds10

About 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 18562159) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID18562159
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Name4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1
InChIInChI=1S/C21H22N4O6S2/c1-25(2)33(28,29)17-10-6-15(7-11-17)20(27)22-12-19-23-24-21(31-19)32-13-18(26)14-4-8-16(30-3)9-5-14/h4-11H,12-13H2,1-3H3,(H,22,27)
InChIKeyMKTIEVVVEAYOPP-UHFFFAOYSA-N
XLogP2.23
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 18562159) is 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is MKTIEVVVEAYOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-25(2)33(28,29)17-10-6-15(7-11-17)20(27)22-12-19-23-24-21(31-19)32-13-18(26)14-4-8-16(30-3)9-5-14/h4-11H,12-13H2,1-3H3,(H,22,27).
What are the key properties of 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 18562159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).