3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide

C15H16BrNO3S — CID 18113807

IUPAC3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccco2)cc1Br
InChIInChI=1S/C15H16BrNO3S/c1-19-14-5-4-11(9-13(14)16)15(18)17-6-8-21-10-12-3-2-7-20-12/h2-5,7,9H,6,8,10H2,1H3,(H,17,18)
InChIKeyLXYWJDUJPMYYSX-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.71
Rot. Bonds7

About 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide

3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide (PubChem CID 18113807) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
PubChem CID18113807
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccco2)cc1Br
InChIInChI=1S/C15H16BrNO3S/c1-19-14-5-4-11(9-13(14)16)15(18)17-6-8-21-10-12-3-2-7-20-12/h2-5,7,9H,6,8,10H2,1H3,(H,17,18)
InChIKeyLXYWJDUJPMYYSX-UHFFFAOYSA-N
XLogP3.71
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,4,5-trimethoxybenzamide
CID 8961027
3-bromo-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 935458
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 18113853
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 18113780
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 17484047
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 38463251
methyl 6-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylate
CID 5009139
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-bromo-4-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 113253186

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide (CID 18113807) is 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCSCc2ccco2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide?
The InChIKey is LXYWJDUJPMYYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-19-14-5-4-11(9-13(14)16)15(18)17-6-8-21-10-12-3-2-7-20-12/h2-5,7,9H,6,8,10H2,1H3,(H,17,18).
What are the key properties of 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide?
3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide has a molecular weight of 370.27 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 18113807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).