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

C18H18N4O4S2 — CID 22518029

IUPAC4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3C)s2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-12-6-4-5-7-15(12)22(2)28(24,25)18-21-20-17(27-18)19-16(23)13-8-10-14(26-3)11-9-13/h4-11H,1-3H3,(H,19,20,23)
InChIKeySKMMXXVBLKOAOU-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.93
Rot. Bonds6

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

4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22518029) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22518029
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3C)s2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-12-6-4-5-7-15(12)22(2)28(24,25)18-21-20-17(27-18)19-16(23)13-8-10-14(26-3)11-9-13/h4-11H,1-3H3,(H,19,20,23)
InChIKeySKMMXXVBLKOAOU-UHFFFAOYSA-N
XLogP2.93
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22517567
N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 22518032
4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518053
3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518022
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565619
2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921610
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100751659
N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 35121361

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22518029) is 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3C)s2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SKMMXXVBLKOAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-12-6-4-5-7-15(12)22(2)28(24,25)18-21-20-17(27-18)19-16(23)13-8-10-14(26-3)11-9-13/h4-11H,1-3H3,(H,19,20,23).
What are the key properties of 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 418.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22518029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).