ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one

C19H25NO4S — CID 143985409

IUPACethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one
SMILESC=C/C=C(\C=C)Oc1ccccc1S(=O)(=O)N1CCC(=O)CC1.CC
InChIInChI=1S/C17H19NO4S.C2H6/c1-3-7-15(4-2)22-16-8-5-6-9-17(16)23(20,21)18-12-10-14(19)11-13-18;1-2/h3-9H,1-2,10-13H2;1-2H3/b15-7+;
InChIKeyHKSXZSCURJWYTJ-HAZZGOGXSA-N
MW363.48 g/mol
LogP3.70
Rot. Bonds6

About ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one

ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one (PubChem CID 143985409) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Nameethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one
PubChem CID143985409
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Nameethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one
SMILESC=C/C=C(\C=C)Oc1ccccc1S(=O)(=O)N1CCC(=O)CC1.CC
InChIInChI=1S/C17H19NO4S.C2H6/c1-3-7-15(4-2)22-16-8-5-6-9-17(16)23(20,21)18-12-10-14(19)11-13-18;1-2/h3-9H,1-2,10-13H2;1-2H3/b15-7+;
InChIKeyHKSXZSCURJWYTJ-HAZZGOGXSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one?
The IUPAC name of ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one (CID 143985409) is ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one?
The canonical SMILES for ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one is C=C/C=C(\C=C)Oc1ccccc1S(=O)(=O)N1CCC(=O)CC1.CC.
What is the InChIKey of ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one?
The InChIKey is HKSXZSCURJWYTJ-HAZZGOGXSA-N. The full InChI is InChI=1S/C17H19NO4S.C2H6/c1-3-7-15(4-2)22-16-8-5-6-9-17(16)23(20,21)18-12-10-14(19)11-13-18;1-2/h3-9H,1-2,10-13H2;1-2H3/b15-7+;.
What are the key properties of ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one?
ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one has a molecular weight of 363.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 143985409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).