2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide

C17H15NO4S — CID 23089126

IUPAC2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide
SMILESNC(=O)CS(=O)Cc1ccccc1C1=COc2ccccc2O1
InChIInChI=1S/C17H15NO4S/c18-17(19)11-23(20)10-12-5-1-2-6-13(12)16-9-21-14-7-3-4-8-15(14)22-16/h1-9H,10-11H2,(H2,18,19)
InChIKeySQHJQXPWGKVGIT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.19
Rot. Bonds5

About 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide

2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide (PubChem CID 23089126) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide.

Molecular Properties

Compound Name2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide
PubChem CID23089126
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide
SMILESNC(=O)CS(=O)Cc1ccccc1C1=COc2ccccc2O1
InChIInChI=1S/C17H15NO4S/c18-17(19)11-23(20)10-12-5-1-2-6-13(12)16-9-21-14-7-3-4-8-15(14)22-16/h1-9H,10-11H2,(H2,18,19)
InChIKeySQHJQXPWGKVGIT-UHFFFAOYSA-N
XLogP2.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(4-Fluorophenyl)methoxy]phenyl]methylsulfonyl]acetamide
CID 53609172
2-[[2-(2-Methoxyphenyl)phenyl]methylsulfinyl]acetamide
CID 57401768
2-(3,4-dihydro-2H-chromen-4-ylsulfinyl)acetamide
CID 11514233
1-(4-Acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone
CID 11546675
2-[[2-(1,4-Benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide
CID 11645315
2-[[2-(Phenoxymethyl)phenyl]methylsulfinyl]acetamide
CID 23089142
2-[[2-(1,4-Benzodioxin-3-yl)phenyl]methylsulfanyl]acetic acid
CID 60139739
3-[2-(Ethylsulfanylmethyl)phenyl]-1,4-benzodioxine
CID 60139744
3-[2-(Ethylsulfinylmethyl)phenyl]-1,4-benzodioxine
CID 60139749
Methyl 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetate
CID 68301998
2-[[2-(1,4-Benzodioxin-3-yl)phenyl]methylsulfinyl]acetaldehyde
CID 88927973
2-[[2-(1,4-Benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde
CID 88927974

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide?
The IUPAC name of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide (CID 23089126) is 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide.
What is the SMILES notation for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide?
The canonical SMILES for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide is NC(=O)CS(=O)Cc1ccccc1C1=COc2ccccc2O1.
What is the InChIKey of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide?
The InChIKey is SQHJQXPWGKVGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c18-17(19)11-23(20)10-12-5-1-2-6-13(12)16-9-21-14-7-3-4-8-15(14)22-16/h1-9H,10-11H2,(H2,18,19).
What are the key properties of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide?
2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide has a molecular weight of 329.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]acetamide is sourced from PubChem (CID 23089126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).