2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide

C17H17NO3S — CID 2086772

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-18(13-5-3-2-4-6-13)17(19)12-22-14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11H,9-10,12H2,1H3
InChIKeyXMJYRALEDVTLSN-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.21
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide (PubChem CID 2086772) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
PubChem CID2086772
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-18(13-5-3-2-4-6-13)17(19)12-22-14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11H,9-10,12H2,1H3
InChIKeyXMJYRALEDVTLSN-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 722337
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-[(3-Methoxyphenyl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810018
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide
CID 2086786
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 2516099
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 2997885
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
CID 2998787
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 3322430
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4803461
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 4806920
N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457960

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide (CID 2086772) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide is CN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide?
The InChIKey is XMJYRALEDVTLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-18(13-5-3-2-4-6-13)17(19)12-22-14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide has a molecular weight of 315.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2086772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).