N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C15H19NO5S — CID 110699576

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCN(C(=O)c1cccc2c1OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c1-2-16(11-6-9-22(18,19)10-11)15(17)12-4-3-5-13-14(12)21-8-7-20-13/h3-5,11H,2,6-10H2,1H3
InChIKeyDVCHBOVJYILECJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.11
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 110699576) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID110699576
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCN(C(=O)c1cccc2c1OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c1-2-16(11-6-9-22(18,19)10-11)15(17)12-4-3-5-13-14(12)21-8-7-20-13/h3-5,11H,2,6-10H2,1H3
InChIKeyDVCHBOVJYILECJ-UHFFFAOYSA-N
XLogP1.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-1H-benzimidazole-4-carboxamide
CID 110701040
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109096016

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 110699576) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CCN(C(=O)c1cccc2c1OCCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is DVCHBOVJYILECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-2-16(11-6-9-22(18,19)10-11)15(17)12-4-3-5-13-14(12)21-8-7-20-13/h3-5,11H,2,6-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 1.11, 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-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 110699576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).