N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C15H18N2O5S — CID 110763777

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)NC(=O)CO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O5S/c1-2-17(11-5-6-23(20,21)9-11)15(19)10-3-4-13-12(7-10)16-14(18)8-22-13/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,16,18)
InChIKeyBEPXUBSFZDBIFE-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.67
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 110763777) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID110763777
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)NC(=O)CO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O5S/c1-2-17(11-5-6-23(20,21)9-11)15(19)10-3-4-13-12(7-10)16-14(18)8-22-13/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,16,18)
InChIKeyBEPXUBSFZDBIFE-UHFFFAOYSA-N
XLogP0.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766519
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-cyclooctyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 51101453
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 52528292

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 110763777) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCN(C(=O)c1ccc2c(c1)NC(=O)CO2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is BEPXUBSFZDBIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-2-17(11-5-6-23(20,21)9-11)15(19)10-3-4-13-12(7-10)16-14(18)8-22-13/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 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-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 110763777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).