(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C20H21NO6S — CID 55613509

IUPAC(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C20H21NO6S/c1-3-28(23,24)18-7-5-4-6-15(18)21-19(22)9-8-14-12-16(25-2)20-17(13-14)26-10-11-27-20/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyUHEGGWIWOHRALB-CMDGGOBGSA-N
MW403.46 g/mol
LogP2.91
Rot. Bonds6

About (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 55613509) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID55613509
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C20H21NO6S/c1-3-28(23,24)18-7-5-4-6-15(18)21-19(22)9-8-14-12-16(25-2)20-17(13-14)26-10-11-27-20/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyUHEGGWIWOHRALB-CMDGGOBGSA-N
XLogP2.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-[2-(difluoromethylsulfanyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 36672954
(E)-3-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonylphenyl)prop-2-enamide
CID 55612956
(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 46437256
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685068
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 55613509) is (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is CCS(=O)(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is UHEGGWIWOHRALB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-28(23,24)18-7-5-4-6-15(18)21-19(22)9-8-14-12-16(25-2)20-17(13-14)26-10-11-27-20/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/b9-8+.
What are the key properties of (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 403.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 55613509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).