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

C15H8ClF4N3O2S2 — CID 73296233

IUPACN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Nc2nncs2)cc1F
InChIInChI=1S/C15H8ClF4N3O2S2/c16-11-3-2-9(6-10(11)15(18,19)20)27(24,25)13-4-1-8(5-12(13)17)22-14-23-21-7-26-14/h1-7H,(H,22,23)
InChIKeyPHYYVLXFAQCOLF-UHFFFAOYSA-N
MW437.83 g/mol
LogP4.93
Rot. Bonds4

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

N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 73296233) has the molecular formula C15H8ClF4N3O2S2 and a molecular weight of 437.83 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine
PubChem CID73296233
Molecular FormulaC15H8ClF4N3O2S2
Molecular Weight437.83 g/mol
Exact Mass436.97
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Nc2nncs2)cc1F
InChIInChI=1S/C15H8ClF4N3O2S2/c16-11-3-2-9(6-10(11)15(18,19)20)27(24,25)13-4-1-8(5-12(13)17)22-14-23-21-7-26-14/h1-7H,(H,22,23)
InChIKeyPHYYVLXFAQCOLF-UHFFFAOYSA-N
XLogP4.93
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 54.93
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]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine (CID 73296233) is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Nc2nncs2)cc1F.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PHYYVLXFAQCOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N3O2S2/c16-11-3-2-9(6-10(11)15(18,19)20)27(24,25)13-4-1-8(5-12(13)17)22-14-23-21-7-26-14/h1-7H,(H,22,23).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 437.83 g/mol, XLogP of 4.93, 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]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 73296233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).