4-bromo-N-(2-phenylsulfanylethyl)benzamide

C15H14BrNOS — CID 2285634

IUPAC4-bromo-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNOS/c16-13-8-6-12(7-9-13)15(18)17-10-11-19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,17,18)
InChIKeyCUJWDMGQMDFVSX-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.97
Rot. Bonds5

About 4-bromo-N-(2-phenylsulfanylethyl)benzamide

4-bromo-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 2285634) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-bromo-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-phenylsulfanylethyl)benzamide
PubChem CID2285634
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name4-bromo-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNOS/c16-13-8-6-12(7-9-13)15(18)17-10-11-19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,17,18)
InChIKeyCUJWDMGQMDFVSX-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 4-bromo-N-(2-phenylsulfanylethyl)benzamide (CID 2285634) is 4-bromo-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-phenylsulfanylethyl)benzamide is O=C(NCCSc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is CUJWDMGQMDFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c16-13-8-6-12(7-9-13)15(18)17-10-11-19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,17,18).
What are the key properties of 4-bromo-N-(2-phenylsulfanylethyl)benzamide?
4-bromo-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 336.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 2285634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).