N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C14H17NO5S — CID 7222598

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5S/c16-14(6-11-3-4-21(17,18)8-11)15-7-10-1-2-12-13(5-10)20-9-19-12/h1-2,5,11H,3-4,6-9H2,(H,15,16)/t11-/m0/s1
InChIKeyBHLLLNBHPYSXHW-NSHDSACASA-N
MW311.36 g/mol
LogP0.86
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7222598) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7222598
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5S/c16-14(6-11-3-4-21(17,18)8-11)15-7-10-1-2-12-13(5-10)20-9-19-12/h1-2,5,11H,3-4,6-9H2,(H,15,16)/t11-/m0/s1
InChIKeyBHLLLNBHPYSXHW-NSHDSACASA-N
XLogP0.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111844968
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 119684803
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111844344
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148888
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41249398
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7222598) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is BHLLLNBHPYSXHW-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO5S/c16-14(6-11-3-4-21(17,18)8-11)15-7-10-1-2-12-13(5-10)20-9-19-12/h1-2,5,11H,3-4,6-9H2,(H,15,16)/t11-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 311.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7222598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).