3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide

C15H17NO5S — CID 126802014

IUPAC3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide
SMILESCC(=CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C15H17NO5S/c1-10(11-2-3-11)8-15(17)16-22(18,19)12-4-5-13-14(9-12)21-7-6-20-13/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyYGFLWBSFIFPDGC-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.62
Rot. Bonds4

About 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide

3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide (PubChem CID 126802014) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide
PubChem CID126802014
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide
SMILESCC(=CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C15H17NO5S/c1-10(11-2-3-11)8-15(17)16-22(18,19)12-4-5-13-14(9-12)21-7-6-20-13/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyYGFLWBSFIFPDGC-UHFFFAOYSA-N
XLogP1.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclopropanecarbohydrazide
CID 8523809
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75363379
3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
CID 71894493
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
CID 91942392
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 56796436
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methoxycyclopentane-1-carboxamide
CID 136535901
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide?
The IUPAC name of 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide (CID 126802014) is 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide.
What is the SMILES notation for 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide?
The canonical SMILES for 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide is CC(=CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide?
The InChIKey is YGFLWBSFIFPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-10(11-2-3-11)8-15(17)16-22(18,19)12-4-5-13-14(9-12)21-7-6-20-13/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide?
3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide has a molecular weight of 323.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide is sourced from PubChem (CID 126802014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).