(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one

C29H27NO3S — CID 134955756

IUPAC(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@]12C(=O)C=Cc1cc(-c3ccccc3)ccc12
InChIInChI=1S/C29H27NO3S/c1-3-25-20-30(34(32,33)26-13-9-21(2)10-14-26)18-17-29(25)27-15-11-23(22-7-5-4-6-8-22)19-24(27)12-16-28(29)31/h3-16,19,25H,1,17-18,20H2,2H3/t25-,29+/m1/s1
InChIKeyUVGFOBQDQINXGD-IRPSRAIASA-N
MW469.61 g/mol
LogP5.39
Rot. Bonds4

About (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one

(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one (PubChem CID 134955756) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one.

Molecular Properties

Compound Name(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one
PubChem CID134955756
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@]12C(=O)C=Cc1cc(-c3ccccc3)ccc12
InChIInChI=1S/C29H27NO3S/c1-3-25-20-30(34(32,33)26-13-9-21(2)10-14-26)18-17-29(25)27-15-11-23(22-7-5-4-6-8-22)19-24(27)12-16-28(29)31/h3-16,19,25H,1,17-18,20H2,2H3/t25-,29+/m1/s1
InChIKeyUVGFOBQDQINXGD-IRPSRAIASA-N
XLogP5.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 11417666
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
4-((2-(4-Tert-butylphenylsulfonyl)-6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinolin-8a-yl)methyl)benzonitrile
CID 44442964
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
[1-(2,4-Difluorophenyl)sulfonylpiperidin-4-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 2805782
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911

Frequently Asked Questions

What is the IUPAC name of (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one?
The IUPAC name of (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one (CID 134955756) is (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one.
What is the SMILES notation for (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one?
The canonical SMILES for (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@]12C(=O)C=Cc1cc(-c3ccccc3)ccc12.
What is the InChIKey of (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one?
The InChIKey is UVGFOBQDQINXGD-IRPSRAIASA-N. The full InChI is InChI=1S/C29H27NO3S/c1-3-25-20-30(34(32,33)26-13-9-21(2)10-14-26)18-17-29(25)27-15-11-23(22-7-5-4-6-8-22)19-24(27)12-16-28(29)31/h3-16,19,25H,1,17-18,20H2,2H3/t25-,29+/m1/s1.
What are the key properties of (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one?
(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one has a molecular weight of 469.61 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one is sourced from PubChem (CID 134955756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).