N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C12H11F3N4O3S2 — CID 100546980

IUPACN-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H11F3N4O3S2/c1-2-9(20)16-10-17-18-11(23-10)24(21,22)19-8-5-3-4-7(6-8)12(13,14)15/h3-6,19H,2H2,1H3,(H,16,17,20)
InChIKeyKZLLFLAFINWMFU-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.71
Rot. Bonds5

About N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100546980) has the molecular formula C12H11F3N4O3S2 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100546980
Molecular FormulaC12H11F3N4O3S2
Molecular Weight380.37 g/mol
Exact Mass380.02
IUPAC NameN-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H11F3N4O3S2/c1-2-9(20)16-10-17-18-11(23-10)24(21,22)19-8-5-3-4-7(6-8)12(13,14)15/h3-6,19H,2H2,1H3,(H,16,17,20)
InChIKeyKZLLFLAFINWMFU-UHFFFAOYSA-N
XLogP2.71
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.71
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

2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100583010
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100735030
N-[5-[(2,6-difluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100558951
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100577496
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100663733
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56540384
N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100596907
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
2,4-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonamide
CID 166223413
N-(3-propanoylphenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 143347423

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100546980) is N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KZLLFLAFINWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S2/c1-2-9(20)16-10-17-18-11(23-10)24(21,22)19-8-5-3-4-7(6-8)12(13,14)15/h3-6,19H,2H2,1H3,(H,16,17,20).
What are the key properties of N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 380.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100546980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).