5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine

C15H9BrF3N3O2S2 — CID 73296234

IUPAC5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Nc2nnc(Br)s2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF3N3O2S2/c16-13-21-22-14(25-13)20-10-4-6-11(7-5-10)26(23,24)12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H,20,22)
InChIKeyTWVGPBVYAFWOKG-UHFFFAOYSA-N
MW464.29 g/mol
LogP4.90
Rot. Bonds4

About 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine

5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 73296234) has the molecular formula C15H9BrF3N3O2S2 and a molecular weight of 464.29 g/mol. Its IUPAC name is 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
PubChem CID73296234
Molecular FormulaC15H9BrF3N3O2S2
Molecular Weight464.29 g/mol
Exact Mass462.93
IUPAC Name5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Nc2nnc(Br)s2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF3N3O2S2/c16-13-21-22-14(25-13)20-10-4-6-11(7-5-10)26(23,24)12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H,20,22)
InChIKeyTWVGPBVYAFWOKG-UHFFFAOYSA-N
XLogP4.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.29
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine (CID 73296234) is 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine is O=S(=O)(c1ccc(Nc2nnc(Br)s2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TWVGPBVYAFWOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O2S2/c16-13-21-22-14(25-13)20-10-4-6-11(7-5-10)26(23,24)12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H,20,22).
What are the key properties of 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 464.29 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 73296234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).