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

C13H15NO5S — CID 9042682

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5S/c15-13(5-9-3-4-20(16,17)7-9)14-10-1-2-11-12(6-10)19-8-18-11/h1-2,6,9H,3-5,7-8H2,(H,14,15)/t9-/m1/s1
InChIKeyWATGFYUGORJCES-SECBINFHSA-N
MW297.33 g/mol
LogP1.18
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9042682) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9042682
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5S/c15-13(5-9-3-4-20(16,17)7-9)14-10-1-2-11-12(6-10)19-8-18-11/h1-2,6,9H,3-5,7-8H2,(H,14,15)/t9-/m1/s1
InChIKeyWATGFYUGORJCES-SECBINFHSA-N
XLogP1.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119668960
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9148036
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 9042682) is N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is WATGFYUGORJCES-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-13(5-9-3-4-20(16,17)7-9)14-10-1-2-11-12(6-10)19-8-18-11/h1-2,6,9H,3-5,7-8H2,(H,14,15)/t9-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 297.33 g/mol, XLogP of 1.18, 3 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-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9042682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).