(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide

C17H13Br2NO2S — CID 57480544

IUPAC(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NS(=O)/C=C\c1ccc(Br)cc1
InChIInChI=1S/C17H13Br2NO2S/c18-15-6-1-13(2-7-15)5-10-17(21)20-23(22)12-11-14-3-8-16(19)9-4-14/h1-12H,(H,20,21)/b10-5+,12-11-
InChIKeyGMUUMAQIWVXMQO-IKMBRCNQSA-N
MW455.17 g/mol
LogP4.68
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide

(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide (PubChem CID 57480544) has the molecular formula C17H13Br2NO2S and a molecular weight of 455.17 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide
PubChem CID57480544
Molecular FormulaC17H13Br2NO2S
Molecular Weight455.17 g/mol
Exact Mass452.90
IUPAC Name(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NS(=O)/C=C\c1ccc(Br)cc1
InChIInChI=1S/C17H13Br2NO2S/c18-15-6-1-13(2-7-15)5-10-17(21)20-23(22)12-11-14-3-8-16(19)9-4-14/h1-12H,(H,20,21)/b10-5+,12-11-
InChIKeyGMUUMAQIWVXMQO-IKMBRCNQSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.17
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide (CID 57480544) is (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NS(=O)/C=C\c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide?
The InChIKey is GMUUMAQIWVXMQO-IKMBRCNQSA-N. The full InChI is InChI=1S/C17H13Br2NO2S/c18-15-6-1-13(2-7-15)5-10-17(21)20-23(22)12-11-14-3-8-16(19)9-4-14/h1-12H,(H,20,21)/b10-5+,12-11-.
What are the key properties of (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide has a molecular weight of 455.17 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide is sourced from PubChem (CID 57480544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).