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

C17H16N4O3S2 — CID 100572681

IUPACN-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1
InChIInChI=1S/C17H16N4O3S2/c1-12-6-5-7-13(10-12)11-18-26(23,24)17-21-20-16(25-17)19-15(22)14-8-3-2-4-9-14/h2-10,18H,11H2,1H3,(H,19,20,22)
InChIKeyWNMPRDQNHZHGOU-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.58
Rot. Bonds6

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

N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100572681) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100572681
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1
InChIInChI=1S/C17H16N4O3S2/c1-12-6-5-7-13(10-12)11-18-26(23,24)17-21-20-16(25-17)19-15(22)14-8-3-2-4-9-14/h2-10,18H,11H2,1H3,(H,19,20,22)
InChIKeyWNMPRDQNHZHGOU-UHFFFAOYSA-N
XLogP2.58
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510294
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100606301
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
N-[5-[(4-morpholin-4-ylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100726833
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[(3,4-dimethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110779637
N-(4-methylphenyl)-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060662
N-(3-methylphenyl)-3-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109064583

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100572681) is N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1.
What is the InChIKey of N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WNMPRDQNHZHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-12-6-5-7-13(10-12)11-18-26(23,24)17-21-20-16(25-17)19-15(22)14-8-3-2-4-9-14/h2-10,18H,11H2,1H3,(H,19,20,22).
What are the key properties of N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100572681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).