4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C10H8F3N3O2S2 — CID 561402

IUPAC4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C10H8F3N3O2S2/c1-6-2-4-7(5-3-6)20(17,18)16-9-15-14-8(19-9)10(11,12)13/h2-5H,1H3,(H,15,16)
InChIKeyXLLHQJSHIYSQFD-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.67
Rot. Bonds3

About 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 561402) has the molecular formula C10H8F3N3O2S2 and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID561402
Molecular FormulaC10H8F3N3O2S2
Molecular Weight323.32 g/mol
Exact Mass323.00
IUPAC Name4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C10H8F3N3O2S2/c1-6-2-4-7(5-3-6)20(17,18)16-9-15-14-8(19-9)10(11,12)13/h2-5H,1H3,(H,15,16)
InChIKeyXLLHQJSHIYSQFD-UHFFFAOYSA-N
XLogP2.67
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Glybuzole
CID 3489
5-{[(4-Methylphenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
CID 394904
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 777661
N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 805923
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide
CID 846181
4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2059558
p-Toluenesulfonamide, N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-
CID 97034
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 769155
N-(5-amino-1,3,4-thiadiazol-2-yl)-4-ethylbenzenesulfonamide
CID 789632
2,4,6-trimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 685437
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
CID 656064
2-Methyl-5-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3,4-thiadiazole
CID 3812266

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 561402) is 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is XLLHQJSHIYSQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S2/c1-6-2-4-7(5-3-6)20(17,18)16-9-15-14-8(19-9)10(11,12)13/h2-5H,1H3,(H,15,16).
What are the key properties of 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 323.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 561402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).