(E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide

C16H14BrNO3S — CID 56661536

IUPAC(E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO3S/c1-12-2-9-15(10-3-12)22(20,21)18-16(19)11-6-13-4-7-14(17)8-5-13/h2-11H,1H3,(H,18,19)/b11-6+
InChIKeyPOZWYAGBFLOBOO-IZZDOVSWSA-N
MW380.26 g/mol
LogP3.28
Rot. Bonds4

About (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide

(E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 56661536) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
PubChem CID56661536
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name(E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO3S/c1-12-2-9-15(10-3-12)22(20,21)18-16(19)11-6-13-4-7-14(17)8-5-13/h2-11H,1H3,(H,18,19)/b11-6+
InChIKeyPOZWYAGBFLOBOO-IZZDOVSWSA-N
XLogP3.28
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 ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide (CID 56661536) is (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is POZWYAGBFLOBOO-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-12-2-9-15(10-3-12)22(20,21)18-16(19)11-6-13-4-7-14(17)8-5-13/h2-11H,1H3,(H,18,19)/b11-6+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 380.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 56661536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).