(E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C17H14BrNO5S — CID 155541598

IUPAC(E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5S/c18-13-3-5-14(6-4-13)25(21,22)19-17(20)8-2-12-1-7-15-16(11-12)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)/b8-2+
InChIKeyGIWSLXNVPKVCNU-KRXBUXKQSA-N
MW424.27 g/mol
LogP2.74
Rot. Bonds4

About (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 155541598) has the molecular formula C17H14BrNO5S and a molecular weight of 424.27 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID155541598
Molecular FormulaC17H14BrNO5S
Molecular Weight424.27 g/mol
Exact Mass422.98
IUPAC Name(E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5S/c18-13-3-5-14(6-4-13)25(21,22)19-17(20)8-2-12-1-7-15-16(11-12)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)/b8-2+
InChIKeyGIWSLXNVPKVCNU-KRXBUXKQSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 155541598) is (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is GIWSLXNVPKVCNU-KRXBUXKQSA-N. The full InChI is InChI=1S/C17H14BrNO5S/c18-13-3-5-14(6-4-13)25(21,22)19-17(20)8-2-12-1-7-15-16(11-12)24-10-9-23-15/h1-8,11H,9-10H2,(H,19,20)/b8-2+.
What are the key properties of (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 424.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 155541598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).