N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide

C14H11Br2NO2S — CID 107037079

IUPACN-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide
SMILESCOc1cc(NC(=O)c2cccc(S)c2)c(Br)cc1Br
InChIInChI=1S/C14H11Br2NO2S/c1-19-13-7-12(10(15)6-11(13)16)17-14(18)8-3-2-4-9(20)5-8/h2-7,20H,1H3,(H,17,18)
InChIKeyKMBNRHMDAUEBGE-UHFFFAOYSA-N
MW417.12 g/mol
LogP4.76
Rot. Bonds3

About N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide

N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide (PubChem CID 107037079) has the molecular formula C14H11Br2NO2S and a molecular weight of 417.12 g/mol. Its IUPAC name is N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide
PubChem CID107037079
Molecular FormulaC14H11Br2NO2S
Molecular Weight417.12 g/mol
Exact Mass414.89
IUPAC NameN-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide
SMILESCOc1cc(NC(=O)c2cccc(S)c2)c(Br)cc1Br
InChIInChI=1S/C14H11Br2NO2S/c1-19-13-7-12(10(15)6-11(13)16)17-14(18)8-3-2-4-9(20)5-8/h2-7,20H,1H3,(H,17,18)
InChIKeyKMBNRHMDAUEBGE-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,4-dibromo-5-methoxyphenyl)-3-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

N-(4-bromo-2,5-dimethoxyphenyl)-3-methoxybenzamide
CID 19172117
N-(2,4-dibromo-5-methoxyphenyl)-4-hydroxy-3-methylbenzamide
CID 107676866
N-(2,4-dibromo-5-methoxyphenyl)-2-hydroxybenzamide
CID 103414718
2-amino-N-(2,4-dibromo-5-methoxyphenyl)benzamide
CID 103410417
2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3-methylbenzamide
CID 103410429
6-amino-N-(2,4-dibromo-5-methoxyphenyl)pyridine-3-carboxamide
CID 103416721
2-bromo-N-(2,4-dibromo-5-methoxyphenyl)-5-methylbenzamide
CID 103414555
2-bromo-N-(2,4-dibromo-5-methoxyphenyl)-4-methylbenzamide
CID 103414573
5-bromo-2-chloro-N-(2,4-dibromo-5-methoxyphenyl)benzamide
CID 103414514
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-(5-bromo-2-chlorophenyl)-3-sulfanylbenzamide
CID 107028850
N-(3,5-dimethylphenyl)-3-sulfanylbenzamide
CID 107021223

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide?
The IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide (CID 107037079) is N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide.
What is the SMILES notation for N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide?
The canonical SMILES for N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide is COc1cc(NC(=O)c2cccc(S)c2)c(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide?
The InChIKey is KMBNRHMDAUEBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2S/c1-19-13-7-12(10(15)6-11(13)16)17-14(18)8-3-2-4-9(20)5-8/h2-7,20H,1H3,(H,17,18).
What are the key properties of N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide?
N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide has a molecular weight of 417.12 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-5-methoxyphenyl)-3-sulfanylbenzamide is sourced from PubChem (CID 107037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).