N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide

C13H15NO5S — CID 110863226

IUPACN-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15NO5S/c15-13(9-3-5-20(16,17)6-4-9)14-10-1-2-11-12(7-10)19-8-18-11/h1-2,7,9H,3-6,8H2,(H,14,15)
InChIKeyDZRNZZASDJCPOR-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.18
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide (PubChem CID 110863226) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
PubChem CID110863226
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15NO5S/c15-13(9-3-5-20(16,17)6-4-9)14-10-1-2-11-12(7-10)19-8-18-11/h1-2,7,9H,3-6,8H2,(H,14,15)
InChIKeyDZRNZZASDJCPOR-UHFFFAOYSA-N
XLogP1.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
3-amino-N-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119668947
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide
CID 110863209
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148941
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151131
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151021

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide (CID 110863226) is N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide?
The InChIKey is DZRNZZASDJCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-13(9-3-5-20(16,17)6-4-9)14-10-1-2-11-12(7-10)19-8-18-11/h1-2,7,9H,3-6,8H2,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide has a molecular weight of 297.33 g/mol, XLogP of 1.18, 2 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)-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 110863226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).