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

C9H5BrF3N3O2S2 — CID 1213226

IUPAC4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)cc1
InChIInChI=1S/C9H5BrF3N3O2S2/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)
InChIKeyVIWDEGWJZAJZNR-UHFFFAOYSA-N
MW388.19 g/mol
LogP3.12
Rot. Bonds3

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

4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 1213226) has the molecular formula C9H5BrF3N3O2S2 and a molecular weight of 388.19 g/mol. Its IUPAC name is 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID1213226
Molecular FormulaC9H5BrF3N3O2S2
Molecular Weight388.19 g/mol
Exact Mass386.90
IUPAC Name4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)cc1
InChIInChI=1S/C9H5BrF3N3O2S2/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)
InChIKeyVIWDEGWJZAJZNR-UHFFFAOYSA-N
XLogP3.12
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 1213226) is 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is VIWDEGWJZAJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O2S2/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-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 388.19 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 1213226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).