1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide

C17H21NO5S — CID 113198660

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1(c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO5S/c1-18(13-4-9-24(20,21)11-13)16(19)17(5-6-17)12-2-3-14-15(10-12)23-8-7-22-14/h2-3,10,13H,4-9,11H2,1H3
InChIKeyFMNCMZPMYOPUKR-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.13
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 113198660) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
PubChem CID113198660
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1(c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO5S/c1-18(13-4-9-24(20,21)11-13)16(19)17(5-6-17)12-2-3-14-15(10-12)23-8-7-22-14/h2-3,10,13H,4-9,11H2,1H3
InChIKeyFMNCMZPMYOPUKR-UHFFFAOYSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198221
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclopropane-1-carbohydrazide
CID 116846036
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
1-(5-chloro-1H-indol-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 113210953
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55409833
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24562049

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide (CID 113198660) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide is CN(C(=O)C1(c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is FMNCMZPMYOPUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-18(13-4-9-24(20,21)11-13)16(19)17(5-6-17)12-2-3-14-15(10-12)23-8-7-22-14/h2-3,10,13H,4-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 351.42 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 113198660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).