N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide

C14H17NO5S — CID 18573563

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO5S/c1-2-15(11-5-6-21(17,18)8-11)14(16)10-3-4-12-13(7-10)20-9-19-12/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyOBQIUEJNSLPSOJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.06
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 18573563) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide
PubChem CID18573563
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO5S/c1-2-15(11-5-6-21(17,18)8-11)14(16)10-3-4-12-13(7-10)20-9-19-12/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyOBQIUEJNSLPSOJ-UHFFFAOYSA-N
XLogP1.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide (CID 18573563) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide is CCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is OBQIUEJNSLPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-15(11-5-6-21(17,18)8-11)14(16)10-3-4-12-13(7-10)20-9-19-12/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).