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

C17H14FNO5S — CID 75363379

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FNO5S/c18-13-4-1-12(2-5-13)3-8-17(20)19-25(21,22)14-6-7-15-16(11-14)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)/b8-3+
InChIKeyLXMWPLHMWBTECU-FPYGCLRLSA-N
MW363.37 g/mol
LogP2.12
Rot. Bonds4

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

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 75363379) has the molecular formula C17H14FNO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID75363379
Molecular FormulaC17H14FNO5S
Molecular Weight363.37 g/mol
Exact Mass363.06
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FNO5S/c18-13-4-1-12(2-5-13)3-8-17(20)19-25(21,22)14-6-7-15-16(11-14)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)/b8-3+
InChIKeyLXMWPLHMWBTECU-FPYGCLRLSA-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

N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
CID 91942392
3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
CID 71894493
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)but-2-enamide
CID 126802014
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 75363423
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 55349221
N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 55687381
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-fluorobenzamide
CID 71941167
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 8500598

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide (CID 75363379) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is LXMWPLHMWBTECU-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H14FNO5S/c18-13-4-1-12(2-5-13)3-8-17(20)19-25(21,22)14-6-7-15-16(11-14)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)/b8-3+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-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 (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 75363379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).