2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

C19H19BrFNO3S — CID 46634177

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO3S/c1-12(19(23)22-10-13-2-4-15(21)5-3-13)26-11-14-8-17-18(9-16(14)20)25-7-6-24-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyYDDXKHNQOMECPG-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.30
Rot. Bonds6

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 46634177) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID46634177
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO3S/c1-12(19(23)22-10-13-2-4-15(21)5-3-13)26-11-14-8-17-18(9-16(14)20)25-7-6-24-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyYDDXKHNQOMECPG-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 46634177) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is CC(SCc1cc2c(cc1Br)OCCO2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is YDDXKHNQOMECPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-12(19(23)22-10-13-2-4-15(21)5-3-13)26-11-14-8-17-18(9-16(14)20)25-7-6-24-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 440.33 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 46634177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).