(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one

C37H33NO4S — CID 139218027

IUPAC(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(/C=C/c3cccc4ccccc34)[C@H](C(=O)/C=C/c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C37H33NO4S/c1-27-16-19-32(20-17-27)43(41,42)38-25-24-37(40,23-22-31-13-7-11-29-9-3-5-15-34(29)31)35(26-38)36(39)21-18-30-12-6-10-28-8-2-4-14-33(28)30/h2-23,35,40H,24-26H2,1H3/b21-18+,23-22+/t35-,37-/m0/s1
InChIKeyFHUXHIIYEADBHQ-BPRVQKQCSA-N
MW587.74 g/mol
LogP7.04
Rot. Bonds7

About (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 139218027) has the molecular formula C37H33NO4S and a molecular weight of 587.74 g/mol. Its IUPAC name is (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID139218027
Molecular FormulaC37H33NO4S
Molecular Weight587.74 g/mol
Exact Mass587.21
IUPAC Name(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(/C=C/c3cccc4ccccc34)[C@H](C(=O)/C=C/c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C37H33NO4S/c1-27-16-19-32(20-17-27)43(41,42)38-25-24-37(40,23-22-31-13-7-11-29-9-3-5-15-34(29)31)35(26-38)36(39)21-18-30-12-6-10-28-8-2-4-14-33(28)30/h2-23,35,40H,24-26H2,1H3/b21-18+,23-22+/t35-,37-/m0/s1
InChIKeyFHUXHIIYEADBHQ-BPRVQKQCSA-N
XLogP7.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one with MolForge

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Related Compounds

[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone
CID 135019345
(E)-1-[(4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]piperidin-3-yl]-3-phenylprop-2-en-1-one
CID 135019346
[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
CID 139092716
(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]piperidin-3-yl]-3-phenylprop-2-en-1-one
CID 139218021
(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
(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-2-ylethenyl]piperidin-3-yl]-3-naphthalen-2-ylprop-2-en-1-one
CID 139218028
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one (CID 139218027) is (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CC[C@@](O)(/C=C/c3cccc4ccccc34)[C@H](C(=O)/C=C/c3cccc4ccccc34)C2)cc1.
What is the InChIKey of (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is FHUXHIIYEADBHQ-BPRVQKQCSA-N. The full InChI is InChI=1S/C37H33NO4S/c1-27-16-19-32(20-17-27)43(41,42)38-25-24-37(40,23-22-31-13-7-11-29-9-3-5-15-34(29)31)35(26-38)36(39)21-18-30-12-6-10-28-8-2-4-14-33(28)30/h2-23,35,40H,24-26H2,1H3/b21-18+,23-22+/t35-,37-/m0/s1.
What are the key properties of (E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 587.74 g/mol, XLogP of 7.04, 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-1-(4-methylphenyl)sulfonyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidin-3-yl]-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 139218027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).