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

C15H9ClF3N3O2S2 — CID 72792468

IUPACN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Nc2nncs2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)21-14-22-20-8-25-14/h1-8H,(H,21,22)
InChIKeyLWGDIODWJORJOC-UHFFFAOYSA-N
MW419.84 g/mol
LogP4.79
Rot. Bonds4

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

N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 72792468) has the molecular formula C15H9ClF3N3O2S2 and a molecular weight of 419.84 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
PubChem CID72792468
Molecular FormulaC15H9ClF3N3O2S2
Molecular Weight419.84 g/mol
Exact Mass418.98
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Nc2nncs2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)21-14-22-20-8-25-14/h1-8H,(H,21,22)
InChIKeyLWGDIODWJORJOC-UHFFFAOYSA-N
XLogP4.79
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine (CID 72792468) is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine is O=S(=O)(c1ccc(Nc2nncs2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LWGDIODWJORJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)21-14-22-20-8-25-14/h1-8H,(H,21,22).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 419.84 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 72792468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).