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

C13H15ClN4O3S2 — CID 133201796

IUPACN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
SMILESCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C13H15ClN4O3S2/c1-3-8(2)18-23(20,21)13-17-16-12(22-13)15-11(19)9-6-4-5-7-10(9)14/h4-8,18H,3H2,1-2H3,(H,15,16,19)
InChIKeyBIJNUPMRBQZCKS-UHFFFAOYSA-N
MW374.88 g/mol
LogP2.52
Rot. Bonds6

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

N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide (PubChem CID 133201796) has the molecular formula C13H15ClN4O3S2 and a molecular weight of 374.88 g/mol. Its IUPAC name is N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
PubChem CID133201796
Molecular FormulaC13H15ClN4O3S2
Molecular Weight374.88 g/mol
Exact Mass374.03
IUPAC NameN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
SMILESCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C13H15ClN4O3S2/c1-3-8(2)18-23(20,21)13-17-16-12(22-13)15-11(19)9-6-4-5-7-10(9)14/h4-8,18H,3H2,1-2H3,(H,15,16,19)
InChIKeyBIJNUPMRBQZCKS-UHFFFAOYSA-N
XLogP2.52
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 52.52
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

2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
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
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
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133185016

Frequently Asked Questions

What is the IUPAC name of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide (CID 133201796) is N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide is CCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The InChIKey is BIJNUPMRBQZCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S2/c1-3-8(2)18-23(20,21)13-17-16-12(22-13)15-11(19)9-6-4-5-7-10(9)14/h4-8,18H,3H2,1-2H3,(H,15,16,19).
What are the key properties of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide has a molecular weight of 374.88 g/mol, XLogP of 2.52, 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]-2-chlorobenzamide is sourced from PubChem (CID 133201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).