2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

C22H19BrN2O3S — CID 112805152

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(Cc1cc2c(cc1Br)OCCO2)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C22H19BrN2O3S/c23-19-12-21-20(27-8-9-28-21)10-16(19)11-22(26)25-17-3-5-18(6-4-17)29-14-15-2-1-7-24-13-15/h1-7,10,12-13H,8-9,11,14H2,(H,25,26)
InChIKeyBOXOIKLQOFBBDR-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.09
Rot. Bonds6

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 112805152) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID112805152
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(Cc1cc2c(cc1Br)OCCO2)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C22H19BrN2O3S/c23-19-12-21-20(27-8-9-28-21)10-16(19)11-22(26)25-17-3-5-18(6-4-17)29-14-15-2-1-7-24-13-15/h1-7,10,12-13H,8-9,11,14H2,(H,25,26)
InChIKeyBOXOIKLQOFBBDR-UHFFFAOYSA-N
XLogP5.09
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide with MolForge

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Related Compounds

N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17423774
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542410
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 36542695
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
2-propylsulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 60572265
2-(1,3-dioxoisoindol-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 34425182
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (CID 112805152) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is O=C(Cc1cc2c(cc1Br)OCCO2)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is BOXOIKLQOFBBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c23-19-12-21-20(27-8-9-28-21)10-16(19)11-22(26)25-17-3-5-18(6-4-17)29-14-15-2-1-7-24-13-15/h1-7,10,12-13H,8-9,11,14H2,(H,25,26).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 471.38 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 112805152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).