2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide

C14H11Br2NOS — CID 107029742

IUPAC2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2cc(S)ccc2Br)cc1Br
InChIInChI=1S/C14H11Br2NOS/c1-8-2-3-9(6-13(8)16)17-14(18)11-7-10(19)4-5-12(11)15/h2-7,19H,1H3,(H,17,18)
InChIKeyCQGRUAMOZMZDJH-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.06
Rot. Bonds2

About 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide

2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide (PubChem CID 107029742) has the molecular formula C14H11Br2NOS and a molecular weight of 401.12 g/mol. Its IUPAC name is 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
PubChem CID107029742
Molecular FormulaC14H11Br2NOS
Molecular Weight401.12 g/mol
Exact Mass398.89
IUPAC Name2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2cc(S)ccc2Br)cc1Br
InChIInChI=1S/C14H11Br2NOS/c1-8-2-3-9(6-13(8)16)17-14(18)11-7-10(19)4-5-12(11)15/h2-7,19H,1H3,(H,17,18)
InChIKeyCQGRUAMOZMZDJH-UHFFFAOYSA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020368
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
2-bromo-N-naphthalen-2-yl-5-sulfanylbenzamide
CID 107027137
2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide
CID 107794539
2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide
CID 107019829
2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
CID 107021458
N-(4-iodophenyl)-2-methyl-5-sulfanylbenzamide
CID 107022114
N-(3-bromo-4-fluorophenyl)-2-fluoro-5-sulfanylbenzamide
CID 107034981
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
N-(2,5-dibromophenyl)-2-methyl-5-sulfanylbenzamide
CID 107025028
2,5-dibromo-N-(3-fluoro-4-methylphenyl)benzamide
CID 114369991
2-bromo-N-(4-bromo-3-methylphenyl)-5-chlorobenzamide
CID 113221431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide (CID 107029742) is 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide is Cc1ccc(NC(=O)c2cc(S)ccc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide?
The InChIKey is CQGRUAMOZMZDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NOS/c1-8-2-3-9(6-13(8)16)17-14(18)11-7-10(19)4-5-12(11)15/h2-7,19H,1H3,(H,17,18).
What are the key properties of 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide?
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide has a molecular weight of 401.12 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).