2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide

C16H16BrNOS — CID 2195008

IUPAC2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide
SMILESCc1ccccc1SCCNC(=O)c1ccccc1Br
InChIInChI=1S/C16H16BrNOS/c1-12-6-2-5-9-15(12)20-11-10-18-16(19)13-7-3-4-8-14(13)17/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeySWTCRFLZHJFHJV-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.28
Rot. Bonds5

About 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide

2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide (PubChem CID 2195008) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide
PubChem CID2195008
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide
SMILESCc1ccccc1SCCNC(=O)c1ccccc1Br
InChIInChI=1S/C16H16BrNOS/c1-12-6-2-5-9-15(12)20-11-10-18-16(19)13-7-3-4-8-14(13)17/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeySWTCRFLZHJFHJV-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.28
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 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide (CID 2195008) is 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide is Cc1ccccc1SCCNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide?
The InChIKey is SWTCRFLZHJFHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-12-6-2-5-9-15(12)20-11-10-18-16(19)13-7-3-4-8-14(13)17/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide?
2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide has a molecular weight of 350.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methylphenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 2195008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).