2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide

C13H7BrF3NOS — CID 107028638

IUPAC2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)cc(F)c1F)c1cc(S)ccc1Br
InChIInChI=1S/C13H7BrF3NOS/c14-9-2-1-7(20)5-8(9)13(19)18-11-4-6(15)3-10(16)12(11)17/h1-5,20H,(H,18,19)
InChIKeyHTMYGWQFJPQZFV-UHFFFAOYSA-N
MW362.17 g/mol
LogP4.41
Rot. Bonds2

About 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide

2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide (PubChem CID 107028638) has the molecular formula C13H7BrF3NOS and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide
PubChem CID107028638
Molecular FormulaC13H7BrF3NOS
Molecular Weight362.17 g/mol
Exact Mass360.94
IUPAC Name2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)cc(F)c1F)c1cc(S)ccc1Br
InChIInChI=1S/C13H7BrF3NOS/c14-9-2-1-7(20)5-8(9)13(19)18-11-4-6(15)3-10(16)12(11)17/h1-5,20H,(H,18,19)
InChIKeyHTMYGWQFJPQZFV-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-sulfanyl-N-(2,3,4-trifluorophenyl)benzamide
CID 107020290
4-bromo-2-hydroxy-N-(2,3,5-trifluorophenyl)benzamide
CID 62813902
2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
CID 107023196
2-bromo-N-(2-iodophenyl)-5-sulfanylbenzamide
CID 107022131
2,3-difluoro-N-(2,3,5-trifluorophenyl)pyridine-4-carboxamide
CID 105381162
N-(5-bromo-4-fluoro-2-methylphenyl)-2-fluoro-5-sulfanylbenzamide
CID 107590334
2-(4-sulfanylphenyl)-N-(2,3,5-trifluorophenyl)acetamide
CID 107028637
2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
CID 107021458
N-(2-bromo-5-chlorophenyl)-2-chloro-5-sulfanylbenzamide
CID 107033057
5-chloro-2-hydroxy-N-(2,3,5-trifluorophenyl)benzamide
CID 62813735
3-fluoro-2-(methylamino)-N-(2,3,5-trifluorophenyl)pyridine-4-carboxamide
CID 105386062
N-(3-bromo-4-fluorophenyl)-2-fluoro-5-sulfanylbenzamide
CID 107034981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide?
The IUPAC name of 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide (CID 107028638) is 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide.
What is the SMILES notation for 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide?
The canonical SMILES for 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)cc(F)c1F)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide?
The InChIKey is HTMYGWQFJPQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NOS/c14-9-2-1-7(20)5-8(9)13(19)18-11-4-6(15)3-10(16)12(11)17/h1-5,20H,(H,18,19).
What are the key properties of 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide?
2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide has a molecular weight of 362.17 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide is sourced from PubChem (CID 107028638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).