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

C31H33NO4S — CID 139218022

IUPAC(E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC[C@@]2(O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33NO4S/c1-23-4-10-26(11-5-23)14-17-30(33)29-22-32(37(35,36)28-15-8-25(3)9-16-28)21-20-31(29,34)19-18-27-12-6-24(2)7-13-27/h4-19,29,34H,20-22H2,1-3H3/b17-14+,19-18+/t29-,31-/m0/s1
InChIKeyKBUJWKAVTKRRIF-QBWHRZMWSA-N
MW515.68 g/mol
LogP5.35
Rot. Bonds7

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

(E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 139218022) has the molecular formula C31H33NO4S and a molecular weight of 515.68 g/mol. Its IUPAC name is (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID139218022
Molecular FormulaC31H33NO4S
Molecular Weight515.68 g/mol
Exact Mass515.21
IUPAC Name(E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC[C@@]2(O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33NO4S/c1-23-4-10-26(11-5-23)14-17-30(33)29-22-32(37(35,36)28-15-8-25(3)9-16-28)21-20-31(29,34)19-18-27-12-6-24(2)7-13-27/h4-19,29,34H,20-22H2,1-3H3/b17-14+,19-18+/t29-,31-/m0/s1
InChIKeyKBUJWKAVTKRRIF-QBWHRZMWSA-N
XLogP5.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.35
H-Bond Donors ≤ 51
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-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 139218022) is (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC[C@@]2(O)/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is KBUJWKAVTKRRIF-QBWHRZMWSA-N. The full InChI is InChI=1S/C31H33NO4S/c1-23-4-10-26(11-5-23)14-17-30(33)29-22-32(37(35,36)28-15-8-25(3)9-16-28)21-20-31(29,34)19-18-27-12-6-24(2)7-13-27/h4-19,29,34H,20-22H2,1-3H3/b17-14+,19-18+/t29-,31-/m0/s1.
What are the key properties of (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 515.68 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,4R)-4-hydroxy-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139218022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).