2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide

C14H17ClN4O3S2 — CID 133178488

IUPAC2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C14H17ClN4O3S2/c1-3-6-9(2)19-24(21,22)14-18-17-13(23-14)16-12(20)10-7-4-5-8-11(10)15/h4-5,7-9,19H,3,6H2,1-2H3,(H,16,17,20)
InChIKeyIPJYCFPPHLTUKZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.91
Rot. Bonds7

About 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133178488) has the molecular formula C14H17ClN4O3S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133178488
Molecular FormulaC14H17ClN4O3S2
Molecular Weight388.90 g/mol
Exact Mass388.04
IUPAC Name2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C14H17ClN4O3S2/c1-3-6-9(2)19-24(21,22)14-18-17-13(23-14)16-12(20)10-7-4-5-8-11(10)15/h4-5,7-9,19H,3,6H2,1-2H3,(H,16,17,20)
InChIKeyIPJYCFPPHLTUKZ-UHFFFAOYSA-N
XLogP2.91
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.91
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-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-chloro-N-[5-[[(2R)-1-(4-methylphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625323
2-chloro-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133261981
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143
2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187457
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100588970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 133178488) is 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IPJYCFPPHLTUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S2/c1-3-6-9(2)19-24(21,22)14-18-17-13(23-14)16-12(20)10-7-4-5-8-11(10)15/h4-5,7-9,19H,3,6H2,1-2H3,(H,16,17,20).
What are the key properties of 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 388.90 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133178488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).