(E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C19H18BrFN2O4S — CID 55796826

IUPAC(E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1Br
InChIInChI=1S/C19H18BrFN2O4S/c20-17-13-15(21)4-7-18(17)22-19(24)8-3-14-1-5-16(6-2-14)28(25,26)23-9-11-27-12-10-23/h1-8,13H,9-12H2,(H,22,24)/b8-3+
InChIKeyHHKDLLJBVPMXHT-FPYGCLRLSA-N
MW469.33 g/mol
LogP3.26
Rot. Bonds5

About (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 55796826) has the molecular formula C19H18BrFN2O4S and a molecular weight of 469.33 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID55796826
Molecular FormulaC19H18BrFN2O4S
Molecular Weight469.33 g/mol
Exact Mass468.02
IUPAC Name(E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1Br
InChIInChI=1S/C19H18BrFN2O4S/c20-17-13-15(21)4-7-18(17)22-19(24)8-3-14-1-5-16(6-2-14)28(25,26)23-9-11-27-12-10-23/h1-8,13H,9-12H2,(H,22,24)/b8-3+
InChIKeyHHKDLLJBVPMXHT-FPYGCLRLSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2386809
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2485069
(E)-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2600144
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
(E)-3-(4-aminophenyl)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 84552557
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
N-(2-bromo-4-fluorophenyl)-3-phenylprop-2-enamide
CID 74868716
(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 24652753
3-(4-methylphenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4620273

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 55796826) is (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1Br.
What is the InChIKey of (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is HHKDLLJBVPMXHT-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H18BrFN2O4S/c20-17-13-15(21)4-7-18(17)22-19(24)8-3-14-1-5-16(6-2-14)28(25,26)23-9-11-27-12-10-23/h1-8,13H,9-12H2,(H,22,24)/b8-3+.
What are the key properties of (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 469.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 55796826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).