(E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide

C18H16BrNO5S — CID 155522507

IUPAC(E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO5S/c19-14-4-6-15(7-5-14)26(22,23)20-18(21)9-3-13-2-8-16-17(12-13)25-11-1-10-24-16/h2-9,12H,1,10-11H2,(H,20,21)/b9-3+
InChIKeyLVANPBAEDFKHMO-YCRREMRBSA-N
MW438.30 g/mol
LogP3.13
Rot. Bonds4

About (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide

(E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide (PubChem CID 155522507) has the molecular formula C18H16BrNO5S and a molecular weight of 438.30 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
PubChem CID155522507
Molecular FormulaC18H16BrNO5S
Molecular Weight438.30 g/mol
Exact Mass436.99
IUPAC Name(E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO5S/c19-14-4-6-15(7-5-14)26(22,23)20-18(21)9-3-13-2-8-16-17(12-13)25-11-1-10-24-16/h2-9,12H,1,10-11H2,(H,20,21)/b9-3+
InChIKeyLVANPBAEDFKHMO-YCRREMRBSA-N
XLogP3.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.13
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide (CID 155522507) is (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCCO2)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
The InChIKey is LVANPBAEDFKHMO-YCRREMRBSA-N. The full InChI is InChI=1S/C18H16BrNO5S/c19-14-4-6-15(7-5-14)26(22,23)20-18(21)9-3-13-2-8-16-17(12-13)25-11-1-10-24-16/h2-9,12H,1,10-11H2,(H,20,21)/b9-3+.
What are the key properties of (E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide?
(E)-N-(4-bromophenyl)sulfonyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide has a molecular weight of 438.30 g/mol, XLogP of 3.13, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide is sourced from PubChem (CID 155522507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).