[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate

C28H35NO4S — CID 54355633

IUPAC[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(c2ccc(C=Cc3ccc(S(=O)(=O)C[C@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C28H35NO4S/c1-5-22(4)20-34(31,32)27-14-10-24(11-15-27)7-6-23-8-12-25(13-9-23)29-18-16-26(17-19-29)33-28(30)21(2)3/h6-15,22,26H,2,5,16-20H2,1,3-4H3/t22-/m1/s1
InChIKeyUIXGXUGGKJXVFJ-JOCHJYFZSA-N
MW481.66 g/mol
LogP5.76
Rot. Bonds9

About [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate

[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 54355633) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID54355633
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(c2ccc(C=Cc3ccc(S(=O)(=O)C[C@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C28H35NO4S/c1-5-22(4)20-34(31,32)27-14-10-24(11-15-27)7-6-23-8-12-25(13-9-23)29-18-16-26(17-19-29)33-28(30)21(2)3/h6-15,22,26H,2,5,16-20H2,1,3-4H3/t22-/m1/s1
InChIKeyUIXGXUGGKJXVFJ-JOCHJYFZSA-N
XLogP5.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate (CID 54355633) is [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCN(c2ccc(C=Cc3ccc(S(=O)(=O)C[C@H](C)CC)cc3)cc2)CC1.
What is the InChIKey of [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is UIXGXUGGKJXVFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-5-22(4)20-34(31,32)27-14-10-24(11-15-27)7-6-23-8-12-25(13-9-23)29-18-16-26(17-19-29)33-28(30)21(2)3/h6-15,22,26H,2,5,16-20H2,1,3-4H3/t22-/m1/s1.
What are the key properties of [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate?
[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 481.66 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 54355633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).