(E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide

C16H12BrNO5S — CID 152979738

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO5S/c17-12-3-5-13(6-4-12)24(20,21)18-16(19)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)/b8-2+
InChIKeyUUDDCSKDEFYJBJ-KRXBUXKQSA-N
MW410.25 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide (PubChem CID 152979738) has the molecular formula C16H12BrNO5S and a molecular weight of 410.25 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide
PubChem CID152979738
Molecular FormulaC16H12BrNO5S
Molecular Weight410.25 g/mol
Exact Mass408.96
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO5S/c17-12-3-5-13(6-4-12)24(20,21)18-16(19)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)/b8-2+
InChIKeyUUDDCSKDEFYJBJ-KRXBUXKQSA-N
XLogP2.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 52.70
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)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide (CID 152979738) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide?
The InChIKey is UUDDCSKDEFYJBJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C16H12BrNO5S/c17-12-3-5-13(6-4-12)24(20,21)18-16(19)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide has a molecular weight of 410.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 152979738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).