2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide

C15H8BrN3OS — CID 107794539

IUPAC2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide
SMILESN#Cc1ccc(NC(=O)c2cc(S)ccc2Br)cc1C#N
InChIInChI=1S/C15H8BrN3OS/c16-14-4-3-12(21)6-13(14)15(20)19-11-2-1-9(7-17)10(5-11)8-18/h1-6,21H,(H,19,20)
InChIKeyGWZYGGZQMQQSEN-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.73
Rot. Bonds2

About 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide

2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide (PubChem CID 107794539) has the molecular formula C15H8BrN3OS and a molecular weight of 358.22 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide
PubChem CID107794539
Molecular FormulaC15H8BrN3OS
Molecular Weight358.22 g/mol
Exact Mass356.96
IUPAC Name2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide
SMILESN#Cc1ccc(NC(=O)c2cc(S)ccc2Br)cc1C#N
InChIInChI=1S/C15H8BrN3OS/c16-14-4-3-12(21)6-13(14)15(20)19-11-2-1-9(7-17)10(5-11)8-18/h1-6,21H,(H,19,20)
InChIKeyGWZYGGZQMQQSEN-UHFFFAOYSA-N
XLogP3.73
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107794528
2-bromo-N-(4-bromo-2-cyanophenyl)-5-sulfanylbenzamide
CID 107033611
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020368
2-bromo-N-naphthalen-2-yl-5-sulfanylbenzamide
CID 107027137
3-bromo-2-chloro-N-(3,4-dicyanophenyl)benzamide
CID 103990852
2-bromo-N-(3-cyano-4-fluorophenyl)-5-methylbenzamide
CID 81004502
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
2-amino-5-chloro-N-(3,4-dicyanophenyl)benzamide
CID 107786836
2-bromo-N-(2-chloro-5-cyanophenyl)-5-sulfanylbenzamide
CID 107032754
N-(3-bromo-4-fluorophenyl)-2-fluoro-5-sulfanylbenzamide
CID 107034981
3-chloro-N-(3,4-dicyanophenyl)-2-fluorobenzamide
CID 103774874

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide (CID 107794539) is 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide is N#Cc1ccc(NC(=O)c2cc(S)ccc2Br)cc1C#N.
What is the InChIKey of 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide?
The InChIKey is GWZYGGZQMQQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3OS/c16-14-4-3-12(21)6-13(14)15(20)19-11-2-1-9(7-17)10(5-11)8-18/h1-6,21H,(H,19,20).
What are the key properties of 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide?
2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide has a molecular weight of 358.22 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107794539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).