3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C24H22N4O3S2 — CID 100546774

IUPAC3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)c(C)c1
InChIInChI=1S/C24H22N4O3S2/c1-15-9-12-20(17(3)13-15)28-33(30,31)21-14-19(11-10-16(21)2)22(29)25-24-27-26-23(32-24)18-7-5-4-6-8-18/h4-14,28H,1-3H3,(H,25,27,29)
InChIKeyXWROVEXGSOAGDL-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.18
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100546774) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100546774
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)c(C)c1
InChIInChI=1S/C24H22N4O3S2/c1-15-9-12-20(17(3)13-15)28-33(30,31)21-14-19(11-10-16(21)2)22(29)25-24-27-26-23(32-24)18-7-5-4-6-8-18/h4-14,28H,1-3H3,(H,25,27,29)
InChIKeyXWROVEXGSOAGDL-UHFFFAOYSA-N
XLogP5.18
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
N-(2-chlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126385388
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(2-fluorophenyl)-4-methylbenzamide
CID 126412201
3,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16813790
N-(3,5-dimethylphenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3891119
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100560370
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
N-(2,6-difluorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 5184289
N-(3,4-dichlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415286
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 1260972
2,5-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100714242
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100546774) is 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is XWROVEXGSOAGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-15-9-12-20(17(3)13-15)28-33(30,31)21-14-19(11-10-16(21)2)22(29)25-24-27-26-23(32-24)18-7-5-4-6-8-18/h4-14,28H,1-3H3,(H,25,27,29).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 478.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100546774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).