2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide

C15H14BrNOS — CID 107021458

IUPAC2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
SMILESCc1cccc(NC(=O)c2cc(S)ccc2Br)c1C
InChIInChI=1S/C15H14BrNOS/c1-9-4-3-5-14(10(9)2)17-15(18)12-8-11(19)6-7-13(12)16/h3-8,19H,1-2H3,(H,17,18)
InChIKeyXUIIQFNKAWFYIY-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.61
Rot. Bonds2

About 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide

2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide (PubChem CID 107021458) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
PubChem CID107021458
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
SMILESCc1cccc(NC(=O)c2cc(S)ccc2Br)c1C
InChIInChI=1S/C15H14BrNOS/c1-9-4-3-5-14(10(9)2)17-15(18)12-8-11(19)6-7-13(12)16/h3-8,19H,1-2H3,(H,17,18)
InChIKeyXUIIQFNKAWFYIY-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2,3-dimethylphenyl)-5-fluorobenzamide
CID 24695663
2-bromo-N-(2-iodophenyl)-5-sulfanylbenzamide
CID 107022131
2-bromo-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 103852657
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 146464701
N-(2,5-dibromophenyl)-2-methyl-5-sulfanylbenzamide
CID 107025028
2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
CID 107023196
3-bromo-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 2062628
2-bromo-N-(3-fluoro-2-methylphenyl)-5-methylbenzamide
CID 81002497
2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide
CID 106547457
2-bromo-5-sulfanyl-N-(2,3,4-trifluorophenyl)benzamide
CID 107020290
2-bromo-N-(3-hydroxy-2-methylphenyl)-5-methoxybenzamide
CID 64793819

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide (CID 107021458) is 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide is Cc1cccc(NC(=O)c2cc(S)ccc2Br)c1C.
What is the InChIKey of 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide?
The InChIKey is XUIIQFNKAWFYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-9-4-3-5-14(10(9)2)17-15(18)12-8-11(19)6-7-13(12)16/h3-8,19H,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide?
2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide has a molecular weight of 336.25 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107021458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).