(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide

C13H16BrNO3S — CID 51108653

IUPAC(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
SMILESCCS(=O)(=O)CCNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-2-19(17,18)10-9-15-13(16)8-7-11-5-3-4-6-12(11)14/h3-8H,2,9-10H2,1H3,(H,15,16)/b8-7+
InChIKeyMJTJLIRXCQXOMX-BQYQJAHWSA-N
MW346.25 g/mol
LogP2.01
Rot. Bonds6

About (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide

(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide (PubChem CID 51108653) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
PubChem CID51108653
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
SMILESCCS(=O)(=O)CCNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-2-19(17,18)10-9-15-13(16)8-7-11-5-3-4-6-12(11)14/h3-8H,2,9-10H2,1H3,(H,15,16)/b8-7+
InChIKeyMJTJLIRXCQXOMX-BQYQJAHWSA-N
XLogP2.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
(E)-3-(2-bromophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861687
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide
CID 72688858
(E)-3-(2-bromophenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555515
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
(E)-3-(2-bromophenyl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713244
(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751640
(E)-3-(2-bromophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649635
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447397

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide (CID 51108653) is (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide is CCS(=O)(=O)CCNC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide?
The InChIKey is MJTJLIRXCQXOMX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-2-19(17,18)10-9-15-13(16)8-7-11-5-3-4-6-12(11)14/h3-8H,2,9-10H2,1H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide?
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide has a molecular weight of 346.25 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide is sourced from PubChem (CID 51108653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).