N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

C19H22BrNO2S — CID 4086405

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCSCc1ccc(C)cc1
InChIInChI=1S/C19H22BrNO2S/c1-14-3-5-15(6-4-14)13-24-10-9-19(22)21-12-16-11-17(20)7-8-18(16)23-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)
InChIKeyFOKYFBVSIFMGBX-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.71
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (PubChem CID 4086405) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
PubChem CID4086405
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCSCc1ccc(C)cc1
InChIInChI=1S/C19H22BrNO2S/c1-14-3-5-15(6-4-14)13-24-10-9-19(22)21-12-16-11-17(20)7-8-18(16)23-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)
InChIKeyFOKYFBVSIFMGBX-UHFFFAOYSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.71
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-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (CID 4086405) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is COc1ccc(Br)cc1CNC(=O)CCSCc1ccc(C)cc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is FOKYFBVSIFMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-14-3-5-15(6-4-14)13-24-10-9-19(22)21-12-16-11-17(20)7-8-18(16)23-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 408.36 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4086405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).