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

C16H14BrNO3S — CID 9072299

IUPAC(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccccc2Br)c1
InChIInChI=1S/C16H14BrNO3S/c1-22(20,21)14-7-4-6-13(11-14)18-16(19)10-9-12-5-2-3-8-15(12)17/h2-11H,1H3,(H,18,19)/b10-9+
InChIKeyJKZLALNPJMGKKF-MDZDMXLPSA-N
MW380.26 g/mol
LogP3.50
Rot. Bonds4

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

(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 9072299) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
PubChem CID9072299
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccccc2Br)c1
InChIInChI=1S/C16H14BrNO3S/c1-22(20,21)14-7-4-6-13(11-14)18-16(19)10-9-12-5-2-3-8-15(12)17/h2-11H,1H3,(H,18,19)/b10-9+
InChIKeyJKZLALNPJMGKKF-MDZDMXLPSA-N
XLogP3.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.50
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

(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
(E)-3-(5-methylfuran-2-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334787
(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide
CID 108922817
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 55485816
(E)-N-(3-methylsulfonylphenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 129260010
(E)-3-phenyl-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5348189
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
(E)-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-(2-bromophenyl)prop-2-enamide
CID 24660268

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide (CID 9072299) is (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccccc2Br)c1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is JKZLALNPJMGKKF-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-22(20,21)14-7-4-6-13(11-14)18-16(19)10-9-12-5-2-3-8-15(12)17/h2-11H,1H3,(H,18,19)/b10-9+.
What are the key properties of (E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 380.26 g/mol, XLogP of 3.50, 4 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-(3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 9072299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).