(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one

C20H28N2O4S — CID 6000419

IUPAC(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C20H28N2O4S/c1-16-13-17(2)15-21(14-16)20(23)8-5-18-3-6-19(7-4-18)27(24,25)22-9-11-26-12-10-22/h3-8,16-17H,9-15H2,1-2H3/b8-5+
InChIKeyLKMXLEIZNICMIY-VMPITWQZSA-N
MW392.52 g/mol
LogP2.23
Rot. Bonds4

About (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one

(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 6000419) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID6000419
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C20H28N2O4S/c1-16-13-17(2)15-21(14-16)20(23)8-5-18-3-6-19(7-4-18)27(24,25)22-9-11-26-12-10-22/h3-8,16-17H,9-15H2,1-2H3/b8-5+
InChIKeyLKMXLEIZNICMIY-VMPITWQZSA-N
XLogP2.23
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 ≤ 52.23
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-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one (CID 6000419) is (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one is CC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1.
What is the InChIKey of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is LKMXLEIZNICMIY-VMPITWQZSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-16-13-17(2)15-21(14-16)20(23)8-5-18-3-6-19(7-4-18)27(24,25)22-9-11-26-12-10-22/h3-8,16-17H,9-15H2,1-2H3/b8-5+.
What are the key properties of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one?
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 392.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6000419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).