2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide

C14H8BrFN2OS — CID 107023196

IUPAC2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
SMILESN#Cc1c(F)cccc1NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C14H8BrFN2OS/c15-11-5-4-8(20)6-9(11)14(19)18-13-3-1-2-12(16)10(13)7-17/h1-6,20H,(H,18,19)
InChIKeyQJXSICSREPCMFR-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.00
Rot. Bonds2

About 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide

2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide (PubChem CID 107023196) has the molecular formula C14H8BrFN2OS and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
PubChem CID107023196
Molecular FormulaC14H8BrFN2OS
Molecular Weight351.20 g/mol
Exact Mass349.95
IUPAC Name2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
SMILESN#Cc1c(F)cccc1NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C14H8BrFN2OS/c15-11-5-4-8(20)6-9(11)14(19)18-13-3-1-2-12(16)10(13)7-17/h1-6,20H,(H,18,19)
InChIKeyQJXSICSREPCMFR-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

2-bromo-N-(2-cyano-3-fluorophenyl)-5-methoxybenzamide
CID 43580467
3-bromo-2-chloro-N-(2-cyano-3-fluorophenyl)benzamide
CID 103988714
N-(2-cyano-3-fluorophenyl)-2,4-difluorobenzamide
CID 43580325
2-bromo-N-(2-cyano-3-fluorophenyl)furan-3-carboxamide
CID 106852092
2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide
CID 106547457
2-bromo-5-sulfanyl-N-(2,3,4-trifluorophenyl)benzamide
CID 107020290
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
2-bromo-N-(4-bromo-2-cyanophenyl)-5-sulfanylbenzamide
CID 107033611
2-bromo-N-(2-iodophenyl)-5-sulfanylbenzamide
CID 107022131
5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
CID 107802401
2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
CID 107021458
2-bromo-5-sulfanyl-N-(2,3,5-trifluorophenyl)benzamide
CID 107028638

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide (CID 107023196) is 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide is N#Cc1c(F)cccc1NC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide?
The InChIKey is QJXSICSREPCMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2OS/c15-11-5-4-8(20)6-9(11)14(19)18-13-3-1-2-12(16)10(13)7-17/h1-6,20H,(H,18,19).
What are the key properties of 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide?
2-bromo-N-(2-cyano-3-fluorophenyl)-5-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 2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107023196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).