3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C25H24N4O4S2 — CID 100560370

IUPAC3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)s2)cc1
InChIInChI=1S/C25H24N4O4S2/c1-15-6-10-20(13-17(15)3)29-35(31,32)22-14-19(7-5-16(22)2)23(30)26-25-28-27-24(34-25)18-8-11-21(33-4)12-9-18/h5-14,29H,1-4H3,(H,26,28,30)
InChIKeyHTVPZGVWZVWNMC-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.19
Rot. Bonds7

About 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100560370) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100560370
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)s2)cc1
InChIInChI=1S/C25H24N4O4S2/c1-15-6-10-20(13-17(15)3)29-35(31,32)22-14-19(7-5-16(22)2)23(30)26-25-28-27-24(34-25)18-8-11-21(33-4)12-9-18/h5-14,29H,1-4H3,(H,26,28,30)
InChIKeyHTVPZGVWZVWNMC-UHFFFAOYSA-N
XLogP5.19
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100710886
3,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16813790
3-[(4-methoxyphenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 1039728
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 45019416
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100546774
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 55370357
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2634660
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 29407190
N-(2-fluorophenyl)-3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 9413965

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100560370) is 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)s2)cc1.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is HTVPZGVWZVWNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-15-6-10-20(13-17(15)3)29-35(31,32)22-14-19(7-5-16(22)2)23(30)26-25-28-27-24(34-25)18-8-11-21(33-4)12-9-18/h5-14,29H,1-4H3,(H,26,28,30).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 508.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100560370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).