4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C23H22N6O4S — CID 16821780

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)o2)c(C)c1
InChIInChI=1S/C23H22N6O4S/c1-16-5-10-20(17(2)15-16)22-27-28-23(33-22)26-21(30)18-6-8-19(9-7-18)34(31,32)29(13-3-11-24)14-4-12-25/h5-10,15H,3-4,13-14H2,1-2H3,(H,26,28,30)
InChIKeyGFEKFNURHKRZCZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.42
Rot. Bonds9

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 16821780) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID16821780
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)o2)c(C)c1
InChIInChI=1S/C23H22N6O4S/c1-16-5-10-20(17(2)15-16)22-27-28-23(33-22)26-21(30)18-6-8-19(9-7-18)34(31,32)29(13-3-11-24)14-4-12-25/h5-10,15H,3-4,13-14H2,1-2H3,(H,26,28,30)
InChIKeyGFEKFNURHKRZCZ-UHFFFAOYSA-N
XLogP3.42
TPSA152.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[cyclopropyl(methyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41364015
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044015
4-[bis(2-methoxyethyl)sulfamoyl]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16854590
N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 43976959
4-(dibutylsulfamoyl)-N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977026
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 8608535
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16821788
4-[cyclopentyl(methyl)sulfamoyl]-N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 18584070
4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16854547
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3,4-dimethoxybenzamide
CID 7244051
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4078848
4-[benzyl(propan-2-yl)sulfamoyl]-N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16810027

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 16821780) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)o2)c(C)c1.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is GFEKFNURHKRZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-16-5-10-20(17(2)15-16)22-27-28-23(33-22)26-21(30)18-6-8-19(9-7-18)34(31,32)29(13-3-11-24)14-4-12-25/h5-10,15H,3-4,13-14H2,1-2H3,(H,26,28,30).
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 478.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 16821780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).