N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide

C17H17BrClNO2S — CID 7488647

IUPACN-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Br)NCCSCc1ccccc1
InChIInChI=1S/C17H17BrClNO2S/c18-15-10-14(19)6-7-16(15)22-11-17(21)20-8-9-23-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)
InChIKeyXQJRIVXDDOAPRG-UHFFFAOYSA-N
MW414.75 g/mol
LogP4.53
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide

N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide (PubChem CID 7488647) has the molecular formula C17H17BrClNO2S and a molecular weight of 414.75 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide
PubChem CID7488647
Molecular FormulaC17H17BrClNO2S
Molecular Weight414.75 g/mol
Exact Mass412.99
IUPAC NameN-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Br)NCCSCc1ccccc1
InChIInChI=1S/C17H17BrClNO2S/c18-15-10-14(19)6-7-16(15)22-11-17(21)20-8-9-23-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)
InChIKeyXQJRIVXDDOAPRG-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.75
LogP ≤ 54.53
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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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2283224
N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)propanamide
CID 100605659
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
2-(2-bromo-4-chlorophenoxy)-N-phenylmethoxyacetamide
CID 9227433
2-(2-bromo-4-chlorophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7975078
2-(2-bromo-4-chlorophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4217698
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
CID 17401669
2-(2-bromo-4-chlorophenoxy)-N-pentylacetamide
CID 19201316
2-(2,4-dichlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582593
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
2-(2-bromo-4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]acetamide
CID 46447882
2-(2-bromo-4-chlorophenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2627423

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide (CID 7488647) is N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Br)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide?
The InChIKey is XQJRIVXDDOAPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO2S/c18-15-10-14(19)6-7-16(15)22-11-17(21)20-8-9-23-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,21).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide?
N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide has a molecular weight of 414.75 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide is sourced from PubChem (CID 7488647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).