N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide

C14H16N2O6S — CID 108985698

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O6S/c17-13(14(18)16-10-3-6-23(19,20)8-10)15-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7,10H,3-6,8H2,(H,15,17)(H,16,18)
InChIKeyOFGLHFHKFUACCW-UHFFFAOYSA-N
MW340.36 g/mol
LogP-0.30
Rot. Bonds2

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108985698) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108985698
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O6S/c17-13(14(18)16-10-3-6-23(19,20)8-10)15-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7,10H,3-6,8H2,(H,15,17)(H,16,18)
InChIKeyOFGLHFHKFUACCW-UHFFFAOYSA-N
XLogP-0.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108978008
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide (CID 108985698) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide is O=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is OFGLHFHKFUACCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c17-13(14(18)16-10-3-6-23(19,20)8-10)15-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7,10H,3-6,8H2,(H,15,17)(H,16,18).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 340.36 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108985698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).