2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide

C17H18BrNOS — CID 2380812

IUPAC2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)NCCCc1ccccc1
InChIInChI=1S/C17H18BrNOS/c18-15-8-10-16(11-9-15)21-13-17(20)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,20)
InChIKeyXADLCOMAURNVSV-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.29
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide

2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide (PubChem CID 2380812) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
PubChem CID2380812
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)NCCCc1ccccc1
InChIInChI=1S/C17H18BrNOS/c18-15-8-10-16(11-9-15)21-13-17(20)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,20)
InChIKeyXADLCOMAURNVSV-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.29
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-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide (CID 2380812) is 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide is O=C(CSc1ccc(Br)cc1)NCCCc1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
The InChIKey is XADLCOMAURNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c18-15-8-10-16(11-9-15)21-13-17(20)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide has a molecular weight of 364.31 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 2380812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).