4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide

C14H8BrFN2OS — CID 107033218

IUPAC4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(Br)cc2S)c(F)c1
InChIInChI=1S/C14H8BrFN2OS/c15-9-2-3-10(13(20)6-9)14(19)18-12-4-1-8(7-17)5-11(12)16/h1-6,20H,(H,18,19)
InChIKeyJJJSSHHSRGFRNO-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.00
Rot. Bonds2

About 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide

4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide (PubChem CID 107033218) has the molecular formula C14H8BrFN2OS and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide
PubChem CID107033218
Molecular FormulaC14H8BrFN2OS
Molecular Weight351.20 g/mol
Exact Mass349.95
IUPAC Name4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(Br)cc2S)c(F)c1
InChIInChI=1S/C14H8BrFN2OS/c15-9-2-3-10(13(20)6-9)14(19)18-12-4-1-8(7-17)5-11(12)16/h1-6,20H,(H,18,19)
InChIKeyJJJSSHHSRGFRNO-UHFFFAOYSA-N
XLogP4.00
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-cyano-2-fluorophenyl)-2-iodobenzamide
CID 103820409
4-bromo-N-(4-bromo-2-cyanophenyl)-2-sulfanylbenzamide
CID 107033617
2,5-dibromo-N-(4-cyano-2-fluorophenyl)thiophene-3-carboxamide
CID 103820442
3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide
CID 104851539
2,5-dibromo-N-(2-bromo-4-cyanophenyl)benzamide
CID 114371240
5-chloro-N-(4-cyano-2-fluorophenyl)-2-methylbenzamide
CID 115532718
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
N-(4-cyano-2-fluorophenyl)-4-sulfanylthiophene-2-carboxamide
CID 107033219
N-(4-cyano-2-fluorophenyl)-2,6-dihydroxybenzamide
CID 107688649
N-(4-cyano-2-fluorophenyl)-8-hydroxyquinoline-7-carboxamide
CID 155523733
5-bromo-N-(4-cyano-2-iodophenyl)-2-hydroxybenzamide
CID 51057545
3-amino-2-chloro-N-(4-cyano-2-fluorophenyl)benzamide
CID 115930631

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide (CID 107033218) is 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide is N#Cc1ccc(NC(=O)c2ccc(Br)cc2S)c(F)c1.
What is the InChIKey of 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide?
The InChIKey is JJJSSHHSRGFRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2OS/c15-9-2-3-10(13(20)6-9)14(19)18-12-4-1-8(7-17)5-11(12)16/h1-6,20H,(H,18,19).
What are the key properties of 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide?
4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide has a molecular weight of 351.20 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107033218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).