N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide

C15H21NO5S — CID 84577292

IUPACN-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESCOc1ccc(NC(=O)CC2CCS(=O)(=O)CC2)cc1OC
InChIInChI=1S/C15H21NO5S/c1-20-13-4-3-12(10-14(13)21-2)16-15(17)9-11-5-7-22(18,19)8-6-11/h3-4,10-11H,5-9H2,1-2H3,(H,16,17)
InChIKeyKACPHTHVSQQFNW-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.86
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide

N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide (PubChem CID 84577292) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
PubChem CID84577292
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESCOc1ccc(NC(=O)CC2CCS(=O)(=O)CC2)cc1OC
InChIInChI=1S/C15H21NO5S/c1-20-13-4-3-12(10-14(13)21-2)16-15(17)9-11-5-7-22(18,19)8-6-11/h3-4,10-11H,5-9H2,1-2H3,(H,16,17)
InChIKeyKACPHTHVSQQFNW-UHFFFAOYSA-N
XLogP1.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-N-(3,4-dimethoxyphenyl)acetamide
CID 2682853
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 9370055
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049
N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110858953
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 119688395
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
N-(3,4-dimethoxyphenyl)-2-piperidin-2-ylacetamide
CID 43151267
2-(azetidin-3-yl)-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 64617201

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide (CID 84577292) is N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide is COc1ccc(NC(=O)CC2CCS(=O)(=O)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The InChIKey is KACPHTHVSQQFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-20-13-4-3-12(10-14(13)21-2)16-15(17)9-11-5-7-22(18,19)8-6-11/h3-4,10-11H,5-9H2,1-2H3,(H,16,17).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 327.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 84577292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).