N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide

C15H17ClF2N4O3S2 — CID 24959828

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide
SMILESCCNS(=O)(=O)c1cc(C(=O)Nc2nnc(C(C)(C)C)s2)c(F)c(Cl)c1F
InChIInChI=1S/C15H17ClF2N4O3S2/c1-5-19-27(24,25)8-6-7(10(17)9(16)11(8)18)12(23)20-14-22-21-13(26-14)15(2,3)4/h6,19H,5H2,1-4H3,(H,20,22,23)
InChIKeyOEAKEHAWPNEVFL-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.32
Rot. Bonds5

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide (PubChem CID 24959828) has the molecular formula C15H17ClF2N4O3S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide
PubChem CID24959828
Molecular FormulaC15H17ClF2N4O3S2
Molecular Weight438.91 g/mol
Exact Mass438.04
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide
SMILESCCNS(=O)(=O)c1cc(C(=O)Nc2nnc(C(C)(C)C)s2)c(F)c(Cl)c1F
InChIInChI=1S/C15H17ClF2N4O3S2/c1-5-19-27(24,25)8-6-7(10(17)9(16)11(8)18)12(23)20-14-22-21-13(26-14)15(2,3)4/h6,19H,5H2,1-4H3,(H,20,22,23)
InChIKeyOEAKEHAWPNEVFL-UHFFFAOYSA-N
XLogP3.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,2,5-thiadiazole-3-carboxamide
CID 47316958
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N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-4-methylbenzamide
CID 47316827
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55954261
2,4-dichloro-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319637
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310510
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(propylsulfonylamino)benzamide
CID 55954381
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethylthiophene-2-carboxamide
CID 47374727
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,4-dimethylpyrimidine-5-carboxamide
CID 146126277

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide (CID 24959828) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide is CCNS(=O)(=O)c1cc(C(=O)Nc2nnc(C(C)(C)C)s2)c(F)c(Cl)c1F.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide?
The InChIKey is OEAKEHAWPNEVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N4O3S2/c1-5-19-27(24,25)8-6-7(10(17)9(16)11(8)18)12(23)20-14-22-21-13(26-14)15(2,3)4/h6,19H,5H2,1-4H3,(H,20,22,23).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide has a molecular weight of 438.91 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzamide is sourced from PubChem (CID 24959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).