N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C17H14N4O5S2 — CID 100517295

IUPACN-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H14N4O5S2/c1-10-4-2-3-5-12(10)15(22)18-16-19-20-17(27-16)28(23,24)21-11-6-7-13-14(8-11)26-9-25-13/h2-8,21H,9H2,1H3,(H,18,19,22)
InChIKeyRFJUFYGBPYUUEG-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.63
Rot. Bonds5

About N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 100517295) has the molecular formula C17H14N4O5S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID100517295
Molecular FormulaC17H14N4O5S2
Molecular Weight418.46 g/mol
Exact Mass418.04
IUPAC NameN-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H14N4O5S2/c1-10-4-2-3-5-12(10)15(22)18-16-19-20-17(27-16)28(23,24)21-11-6-7-13-14(8-11)26-9-25-13/h2-8,21H,9H2,1H3,(H,18,19,22)
InChIKeyRFJUFYGBPYUUEG-UHFFFAOYSA-N
XLogP2.63
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726
2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methylbenzamide
CID 7189878
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-chloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100761553
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100535795
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 100517295) is N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is RFJUFYGBPYUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S2/c1-10-4-2-3-5-12(10)15(22)18-16-19-20-17(27-16)28(23,24)21-11-6-7-13-14(8-11)26-9-25-13/h2-8,21H,9H2,1H3,(H,18,19,22).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 418.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100517295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).