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

C17H20N2O6S — CID 108978008

IUPAC1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H20N2O6S/c20-15(18-11-1-2-13-14(9-11)25-7-6-24-13)17(4-5-17)16(21)19-12-3-8-26(22,23)10-12/h1-2,9,12H,3-8,10H2,(H,18,20)(H,19,21)
InChIKeyKJSHFMULORPSGH-UHFFFAOYSA-N
MW380.42 g/mol
LogP0.48
Rot. Bonds4

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

1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 108978008) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
PubChem CID108978008
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H20N2O6S/c20-15(18-11-1-2-13-14(9-11)25-7-6-24-13)17(4-5-17)16(21)19-12-3-8-26(22,23)10-12/h1-2,9,12H,3-8,10H2,(H,18,20)(H,19,21)
InChIKeyKJSHFMULORPSGH-UHFFFAOYSA-N
XLogP0.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978006
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
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide (CID 108978008) is 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is KJSHFMULORPSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c20-15(18-11-1-2-13-14(9-11)25-7-6-24-13)17(4-5-17)16(21)19-12-3-8-26(22,23)10-12/h1-2,9,12H,3-8,10H2,(H,18,20)(H,19,21).
What are the key properties of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 380.42 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).