(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

C15H18BrFN2O3S — CID 46462391

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCC(NC(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O3S/c1-23(21,22)19-8-6-13(7-9-19)18-15(20)5-2-11-10-12(16)3-4-14(11)17/h2-5,10,13H,6-9H2,1H3,(H,18,20)/b5-2+
InChIKeyCULKEMMLOGDOQL-GORDUTHDSA-N
MW405.29 g/mol
LogP2.14
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (PubChem CID 46462391) has the molecular formula C15H18BrFN2O3S and a molecular weight of 405.29 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
PubChem CID46462391
Molecular FormulaC15H18BrFN2O3S
Molecular Weight405.29 g/mol
Exact Mass404.02
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCC(NC(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O3S/c1-23(21,22)19-8-6-13(7-9-19)18-15(20)5-2-11-10-12(16)3-4-14(11)17/h2-5,10,13H,6-9H2,1H3,(H,18,20)/b5-2+
InChIKeyCULKEMMLOGDOQL-GORDUTHDSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.14
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-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (CID 46462391) is (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is CS(=O)(=O)N1CCC(NC(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The InChIKey is CULKEMMLOGDOQL-GORDUTHDSA-N. The full InChI is InChI=1S/C15H18BrFN2O3S/c1-23(21,22)19-8-6-13(7-9-19)18-15(20)5-2-11-10-12(16)3-4-14(11)17/h2-5,10,13H,6-9H2,1H3,(H,18,20)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide has a molecular weight of 405.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 46462391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).