N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

C13H15FN4O3S2 — CID 22517561

IUPACN-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESCCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN4O3S2/c1-3-18(4-2)23(20,21)13-17-16-12(22-13)15-11(19)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16,19)
InChIKeyPLQOXJJORUEJMM-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.96
Rot. Bonds6

About N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 22517561) has the molecular formula C13H15FN4O3S2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID22517561
Molecular FormulaC13H15FN4O3S2
Molecular Weight358.42 g/mol
Exact Mass358.06
IUPAC NameN-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESCCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN4O3S2/c1-3-18(4-2)23(20,21)13-17-16-12(22-13)15-11(19)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16,19)
InChIKeyPLQOXJJORUEJMM-UHFFFAOYSA-N
XLogP1.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 22517561) is N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is PLQOXJJORUEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3S2/c1-3-18(4-2)23(20,21)13-17-16-12(22-13)15-11(19)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16,19).
What are the key properties of N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 358.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 22517561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).