N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide

C16H16BrNO2S — CID 2218442

IUPACN-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2S/c1-20-10-11-21-15-5-3-2-4-14(15)16(19)18-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyHJXYMTQMJZZOPZ-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.44
Rot. Bonds6

About N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide

N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide (PubChem CID 2218442) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide
PubChem CID2218442
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC NameN-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2S/c1-20-10-11-21-15-5-3-2-4-14(15)16(19)18-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyHJXYMTQMJZZOPZ-UHFFFAOYSA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
The IUPAC name of N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide (CID 2218442) is N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
The canonical SMILES for N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide is COCCSc1ccccc1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
The InChIKey is HJXYMTQMJZZOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-20-10-11-21-15-5-3-2-4-14(15)16(19)18-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide has a molecular weight of 366.28 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(2-methoxyethylsulfanyl)benzamide is sourced from PubChem (CID 2218442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).