(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide

C25H25N3O4S — CID 55371584

IUPAC(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C25H25N3O4S/c29-24(27-25(21-4-2-1-3-5-21)22-12-14-26-15-13-22)11-8-20-6-9-23(10-7-20)33(30,31)28-16-18-32-19-17-28/h1-15,25H,16-19H2,(H,27,29)/b11-8+
InChIKeyOHJAGQWVSSURQZ-DHZHZOJOSA-N
MW463.56 g/mol
LogP3.02
Rot. Bonds7

About (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide

(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide (PubChem CID 55371584) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide
PubChem CID55371584
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C25H25N3O4S/c29-24(27-25(21-4-2-1-3-5-21)22-12-14-26-15-13-22)11-8-20-6-9-23(10-7-20)33(30,31)28-16-18-32-19-17-28/h1-15,25H,16-19H2,(H,27,29)/b11-8+
InChIKeyOHJAGQWVSSURQZ-DHZHZOJOSA-N
XLogP3.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6008893
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300050
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601
(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421567
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
(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 24652753
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide (CID 55371584) is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(c1ccccc1)c1ccncc1.
What is the InChIKey of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide?
The InChIKey is OHJAGQWVSSURQZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-24(27-25(21-4-2-1-3-5-21)22-12-14-26-15-13-22)11-8-20-6-9-23(10-7-20)33(30,31)28-16-18-32-19-17-28/h1-15,25H,16-19H2,(H,27,29)/b11-8+.
What are the key properties of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide?
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide has a molecular weight of 463.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[phenyl(pyridin-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55371584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).