N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide

C17H14FNO5S — CID 91942392

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1F)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FNO5S/c18-14-4-2-1-3-12(14)5-8-17(20)19-25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)
InChIKeyUYKXAMMOCOBNQL-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.12
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 91942392) has the molecular formula C17H14FNO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
PubChem CID91942392
Molecular FormulaC17H14FNO5S
Molecular Weight363.37 g/mol
Exact Mass363.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1F)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FNO5S/c18-14-4-2-1-3-12(14)5-8-17(20)19-25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)
InChIKeyUYKXAMMOCOBNQL-UHFFFAOYSA-N
XLogP2.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.12
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

(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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-fluorobenzamide
CID 71941167
3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide
CID 126802014
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
CID 8523930
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-(2-fluorophenyl)acetamide
CID 113059255
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 56796477
3-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)benzamide
CID 71892401

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide (CID 91942392) is N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide is O=C(C=Cc1ccccc1F)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is UYKXAMMOCOBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5S/c18-14-4-2-1-3-12(14)5-8-17(20)19-25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 363.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 91942392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).