2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C16H16N2O3S — CID 859486

IUPAC2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESNc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O3S/c17-12-3-1-2-4-15(12)22-10-16(19)18-11-5-6-13-14(9-11)21-8-7-20-13/h1-6,9H,7-8,10,17H2,(H,18,19)
InChIKeyVFIHOQZGGIWIMD-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.77
Rot. Bonds4

About 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 859486) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID859486
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESNc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O3S/c17-12-3-1-2-4-15(12)22-10-16(19)18-11-5-6-13-14(9-11)21-8-7-20-13/h1-6,9H,7-8,10,17H2,(H,18,19)
InChIKeyVFIHOQZGGIWIMD-UHFFFAOYSA-N
XLogP2.77
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
N-(3,4-dimethoxyphenyl)-N'-[2-(methylthio)phenyl]urea
CID 970129
2-[(2-aminophenyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 972877
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 2089406
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 2441633
3-[(2-Aminophenyl)thio]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 2731588
N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thiophene-2-carboxamide
CID 2810390
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)phenyl]acetamide
CID 736378
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 645878
2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 666747
2-[(4-chlorobenzyl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 805322

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 859486) is 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is VFIHOQZGGIWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-12-3-1-2-4-15(12)22-10-16(19)18-11-5-6-13-14(9-11)21-8-7-20-13/h1-6,9H,7-8,10,17H2,(H,18,19).
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 316.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 859486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).