N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide

C18H18BrNO3S — CID 8966941

IUPACN-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cc2c(cc1Br)OCCO2)NCc1ccccc1
InChIInChI=1S/C18H18BrNO3S/c19-15-9-17-16(22-6-7-23-17)8-14(15)11-24-12-18(21)20-10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-12H2,(H,20,21)
InChIKeyYLOCCRDVFXWKTB-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.77
Rot. Bonds6

About N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide

N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide (PubChem CID 8966941) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
PubChem CID8966941
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC NameN-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cc2c(cc1Br)OCCO2)NCc1ccccc1
InChIInChI=1S/C18H18BrNO3S/c19-15-9-17-16(22-6-7-23-17)8-14(15)11-24-12-18(21)20-10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-12H2,(H,20,21)
InChIKeyYLOCCRDVFXWKTB-UHFFFAOYSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 8965313
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8965287
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8965366
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 55714430
N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
CID 16573647
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide (CID 8966941) is N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide is O=C(CSCc1cc2c(cc1Br)OCCO2)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide?
The InChIKey is YLOCCRDVFXWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c19-15-9-17-16(22-6-7-23-17)8-14(15)11-24-12-18(21)20-10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-12H2,(H,20,21).
What are the key properties of N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide?
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide has a molecular weight of 408.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 8966941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).