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

C9H5F4N3O2S2 — CID 1312069

IUPAC4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
InChIInChI=1S/C9H5F4N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16)
InChIKeyCLBKJZMXYMIPQD-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.50
Rot. Bonds3

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

4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 1312069) has the molecular formula C9H5F4N3O2S2 and a molecular weight of 327.28 g/mol. Its IUPAC name is 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID1312069
Molecular FormulaC9H5F4N3O2S2
Molecular Weight327.28 g/mol
Exact Mass326.98
IUPAC Name4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
InChIInChI=1S/C9H5F4N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16)
InChIKeyCLBKJZMXYMIPQD-UHFFFAOYSA-N
XLogP2.50
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 1312069) is 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is CLBKJZMXYMIPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16).
What are the key properties of 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 327.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 1312069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).