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

C14H18N4O3S2 — CID 133162121

IUPACN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C14H18N4O3S2/c1-4-10(3)18-23(20,21)14-17-16-13(22-14)15-12(19)11-7-5-6-9(2)8-11/h5-8,10,18H,4H2,1-3H3,(H,15,16,19)
InChIKeyYVYDJHUOKJRKGZ-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.18
Rot. Bonds6

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

N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 133162121) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID133162121
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC NameN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C14H18N4O3S2/c1-4-10(3)18-23(20,21)14-17-16-13(22-14)15-12(19)11-7-5-6-9(2)8-11/h5-8,10,18H,4H2,1-3H3,(H,15,16,19)
InChIKeyYVYDJHUOKJRKGZ-UHFFFAOYSA-N
XLogP2.18
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.18
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-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
CID 133262073
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133202578
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100704967
N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187262
4-methyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133199512
N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565619

Frequently Asked Questions

What is the IUPAC name of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 133162121) is N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is CCC(C)NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1.
What is the InChIKey of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is YVYDJHUOKJRKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-4-10(3)18-23(20,21)14-17-16-13(22-14)15-12(19)11-7-5-6-9(2)8-11/h5-8,10,18H,4H2,1-3H3,(H,15,16,19).
What are the key properties of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 354.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 133162121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).