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

C13H8Br3NOS — CID 27451

IUPAC3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1S
InChIInChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,19H,(H,17,18)
InChIKeyOKHDITLYENFQED-UHFFFAOYSA-N
MW465.99 g/mol
LogP5.52
Rot. Bonds2

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

3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide (PubChem CID 27451) has the molecular formula C13H8Br3NOS and a molecular weight of 465.99 g/mol. Its IUPAC name is 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide
PubChem CID27451
Molecular FormulaC13H8Br3NOS
Molecular Weight465.99 g/mol
Exact Mass462.79
IUPAC Name3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1S
InChIInChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,19H,(H,17,18)
InChIKeyOKHDITLYENFQED-UHFFFAOYSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 55.52
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

3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
3,5-dibromo-2-hydroxy-N-phenylbenzamide
CID 17404
5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide;5-bromo-2-hydroxy-N-phenylbenzamide
CID 175557226
4-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367797
3-amino-5-bromo-N-(4-fluorophenyl)-2-methylbenzamide
CID 107872023
2,4-dibromo-N-(4-bromo-3-chlorophenyl)benzamide
CID 114018393
5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide
CID 4604381
4,5,6-tribromo-1-N,3-N-bis(2,4,6-tribromophenyl)benzene-1,3-dicarboxamide
CID 101287009
N-(4-bromophenyl)-2,4,6-trifluorobenzamide
CID 65098972
N-(4-amino-3-bromophenyl)-2,5-dibromobenzamide
CID 114367768
2,4-dibromo-N-(3-bromo-4-chlorophenyl)benzamide
CID 107939196
5-bromo-2-fluoro-N-(4-hydroxyphenyl)benzamide
CID 28739625

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide?
The IUPAC name of 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide (CID 27451) is 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide.
What is the SMILES notation for 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide?
The canonical SMILES for 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide is O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1S.
What is the InChIKey of 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide?
The InChIKey is OKHDITLYENFQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,19H,(H,17,18).
What are the key properties of 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide?
3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide has a molecular weight of 465.99 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide is sourced from PubChem (CID 27451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).