(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

C23H27ClN2O5S — CID 55466899

IUPAC(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-3-26(4-2)32(28,29)19-8-5-17(6-9-19)7-10-22(27)25-12-11-18-15-20(24)23-21(16-18)30-13-14-31-23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,27)/b10-7+
InChIKeyCKVXIJURNJXZFN-JXMROGBWSA-N
MW479.00 g/mol
LogP3.51
Rot. Bonds9

About (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 55466899) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID55466899
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-3-26(4-2)32(28,29)19-8-5-17(6-9-19)7-10-22(27)25-12-11-18-15-20(24)23-21(16-18)30-13-14-31-23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,27)/b10-7+
InChIKeyCKVXIJURNJXZFN-JXMROGBWSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.51
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 24563528
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210517
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 55464121
5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39758913
N-(3-anilinopropyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 72690429
N-[2-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30125754

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (CID 55466899) is (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is CKVXIJURNJXZFN-JXMROGBWSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-3-26(4-2)32(28,29)19-8-5-17(6-9-19)7-10-22(27)25-12-11-18-15-20(24)23-21(16-18)30-13-14-31-23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,27)/b10-7+.
What are the key properties of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 479.00 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55466899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).