N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C15H19FN4O4S2 — CID 100563526

IUPACN-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1
InChIInChI=1S/C15H19FN4O4S2/c1-15(2,3)12(21)18-13-19-20-14(25-13)26(22,23)17-8-9-24-11-6-4-10(16)5-7-11/h4-7,17H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyNKKQHTPRYPGFMY-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.02
Rot. Bonds7

About N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 100563526) has the molecular formula C15H19FN4O4S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID100563526
Molecular FormulaC15H19FN4O4S2
Molecular Weight402.47 g/mol
Exact Mass402.08
IUPAC NameN-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1
InChIInChI=1S/C15H19FN4O4S2/c1-15(2,3)12(21)18-13-19-20-14(25-13)26(22,23)17-8-9-24-11-6-4-10(16)5-7-11/h4-7,17H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyNKKQHTPRYPGFMY-UHFFFAOYSA-N
XLogP2.02
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100542061
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543
N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133161502
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100566599
2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100548695
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133199633
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-sulfonamide
CID 30867085
N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100648037
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100583010

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 100563526) is N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is NKKQHTPRYPGFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O4S2/c1-15(2,3)12(21)18-13-19-20-14(25-13)26(22,23)17-8-9-24-11-6-4-10(16)5-7-11/h4-7,17H,8-9H2,1-3H3,(H,18,19,21).
What are the key properties of N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 402.47 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100563526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).