2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide

C17H22N2O6S — CID 71449018

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide
SMILESCN(C(=O)CNC(=O)Cc1ccc2c(c1)OCO2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H22N2O6S/c1-19(13-4-6-26(22,23)7-5-13)17(21)10-18-16(20)9-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,18,20)
InChIKeyAKQVFRFFSQKMMD-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.11
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide (PubChem CID 71449018) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide
PubChem CID71449018
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide
SMILESCN(C(=O)CNC(=O)Cc1ccc2c(c1)OCO2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H22N2O6S/c1-19(13-4-6-26(22,23)7-5-13)17(21)10-18-16(20)9-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,18,20)
InChIKeyAKQVFRFFSQKMMD-UHFFFAOYSA-N
XLogP0.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide with MolForge

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Related Compounds

N-[2-[[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 71449009
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
N-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-2-phenylacetamide
CID 47128707
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271866
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51238277
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide (CID 71449018) is 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide is CN(C(=O)CNC(=O)Cc1ccc2c(c1)OCO2)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide?
The InChIKey is AKQVFRFFSQKMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-19(13-4-6-26(22,23)7-5-13)17(21)10-18-16(20)9-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,18,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide has a molecular weight of 382.44 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 71449018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).