2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide

C17H17NO4S — CID 2089406

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H17NO4S/c1-20-13-4-2-12(3-5-13)18-17(19)11-23-14-6-7-15-16(10-14)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyALVRRAUOLORQPG-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.20
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide (PubChem CID 2089406) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
PubChem CID2089406
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H17NO4S/c1-20-13-4-2-12(3-5-13)18-17(19)11-23-14-6-7-15-16(10-14)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyALVRRAUOLORQPG-UHFFFAOYSA-N
XLogP3.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide (CID 2089406) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is ALVRRAUOLORQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-20-13-4-2-12(3-5-13)18-17(19)11-23-14-6-7-15-16(10-14)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 331.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2089406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).