1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide

C6H8F3N3O2S2 — CID 116628275

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C6H8F3N3O2S2/c7-6(8,9)15-2-1-12-4-5(3-11-12)16(10,13)14/h3-4H,1-2H2,(H2,10,13,14)
InChIKeyIWIXRTQTLUMGFW-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.78
Rot. Bonds4

About 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide

1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide (PubChem CID 116628275) has the molecular formula C6H8F3N3O2S2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide
PubChem CID116628275
Molecular FormulaC6H8F3N3O2S2
Molecular Weight275.28 g/mol
Exact Mass275.00
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C6H8F3N3O2S2/c7-6(8,9)15-2-1-12-4-5(3-11-12)16(10,13)14/h3-4H,1-2H2,(H2,10,13,14)
InChIKeyIWIXRTQTLUMGFW-UHFFFAOYSA-N
XLogP0.78
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide (CID 116628275) is 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide is NS(=O)(=O)c1cnn(CCSC(F)(F)F)c1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
The InChIKey is IWIXRTQTLUMGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2S2/c7-6(8,9)15-2-1-12-4-5(3-11-12)16(10,13)14/h3-4H,1-2H2,(H2,10,13,14).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide?
1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide has a molecular weight of 275.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 116628275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).