(E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one

C29H41NO4S — CID 139218030

IUPAC(E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(/C=C/C3CCCCC3)[C@H](C(=O)/C=C/C3CCCCC3)C2)cc1
InChIInChI=1S/C29H41NO4S/c1-23-12-15-26(16-13-23)35(33,34)30-21-20-29(32,19-18-25-10-6-3-7-11-25)27(22-30)28(31)17-14-24-8-4-2-5-9-24/h12-19,24-25,27,32H,2-11,20-22H2,1H3/b17-14+,19-18+/t27-,29-/m0/s1
InChIKeyLUEXOTFOFUCATF-LEWBCEPMSA-N
MW499.72 g/mol
LogP5.58
Rot. Bonds7

About (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one

(E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one (PubChem CID 139218030) has the molecular formula C29H41NO4S and a molecular weight of 499.72 g/mol. Its IUPAC name is (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one
PubChem CID139218030
Molecular FormulaC29H41NO4S
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Name(E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(/C=C/C3CCCCC3)[C@H](C(=O)/C=C/C3CCCCC3)C2)cc1
InChIInChI=1S/C29H41NO4S/c1-23-12-15-26(16-13-23)35(33,34)30-21-20-29(32,19-18-25-10-6-3-7-11-25)27(22-30)28(31)17-14-24-8-4-2-5-9-24/h12-19,24-25,27,32H,2-11,20-22H2,1H3/b17-14+,19-18+/t27-,29-/m0/s1
InChIKeyLUEXOTFOFUCATF-LEWBCEPMSA-N
XLogP5.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one (CID 139218030) is (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CC[C@@](O)(/C=C/C3CCCCC3)[C@H](C(=O)/C=C/C3CCCCC3)C2)cc1.
What is the InChIKey of (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one?
The InChIKey is LUEXOTFOFUCATF-LEWBCEPMSA-N. The full InChI is InChI=1S/C29H41NO4S/c1-23-12-15-26(16-13-23)35(33,34)30-21-20-29(32,19-18-25-10-6-3-7-11-25)27(22-30)28(31)17-14-24-8-4-2-5-9-24/h12-19,24-25,27,32H,2-11,20-22H2,1H3/b17-14+,19-18+/t27-,29-/m0/s1.
What are the key properties of (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one?
(E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one has a molecular weight of 499.72 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-1-[(3R,4R)-4-[(E)-2-cyclohexylethenyl]-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 139218030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).