N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C15H20N4O3S3 — CID 100586107

IUPACN-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCCSc1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C15H20N4O3S3/c1-5-23-11-9-7-6-8-10(11)19-25(21,22)14-18-17-13(24-14)16-12(20)15(2,3)4/h6-9,19H,5H2,1-4H3,(H,16,17,20)
InChIKeyVALHGOCVRUFLOJ-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.44
Rot. Bonds6

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

N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 100586107) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID100586107
Molecular FormulaC15H20N4O3S3
Molecular Weight400.55 g/mol
Exact Mass400.07
IUPAC NameN-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCCSc1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C15H20N4O3S3/c1-5-23-11-9-7-6-8-10(11)19-25(21,22)14-18-17-13(24-14)16-12(20)15(2,3)4/h6-9,19H,5H2,1-4H3,(H,16,17,20)
InChIKeyVALHGOCVRUFLOJ-UHFFFAOYSA-N
XLogP3.44
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100769210
2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100509135
N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100648037
N-[5-[(2-fluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100673658
2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100583010
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133199633
N-[5-[1-(2,4-dimethylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133251797
2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100548695
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100542061
N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133161502
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 100586107) is N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CCSc1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1.
What is the InChIKey of N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is VALHGOCVRUFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-5-23-11-9-7-6-8-10(11)19-25(21,22)14-18-17-13(24-14)16-12(20)15(2,3)4/h6-9,19H,5H2,1-4H3,(H,16,17,20).
What are the key properties of N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 400.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).