(E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one

C20H28N2O4S — CID 6020328

IUPAC(E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
SMILESCC1CCCC(C)N1C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-16-4-3-5-17(2)22(16)20(23)11-8-18-6-9-19(10-7-18)27(24,25)21-12-14-26-15-13-21/h6-11,16-17H,3-5,12-15H2,1-2H3/b11-8+
InChIKeyBJIOUPATLLMXLJ-DHZHZOJOSA-N
MW392.52 g/mol
LogP2.51
Rot. Bonds4

About (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one

(E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 6020328) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID6020328
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
SMILESCC1CCCC(C)N1C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-16-4-3-5-17(2)22(16)20(23)11-8-18-6-9-19(10-7-18)27(24,25)21-12-14-26-15-13-21/h6-11,16-17H,3-5,12-15H2,1-2H3/b11-8+
InChIKeyBJIOUPATLLMXLJ-DHZHZOJOSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one (CID 6020328) is (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one is CC1CCCC(C)N1C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is BJIOUPATLLMXLJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-16-4-3-5-17(2)22(16)20(23)11-8-18-6-9-19(10-7-18)27(24,25)21-12-14-26-15-13-21/h6-11,16-17H,3-5,12-15H2,1-2H3/b11-8+.
What are the key properties of (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 392.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6020328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).