(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one

C22H21NO3S — CID 135069988

IUPAC(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CC(=O)c1ccccc12
InChIInChI=1S/C22H21NO3S/c1-3-17-14-23(27(25,26)18-10-8-16(2)9-11-18)15-22(17)13-12-21(24)19-6-4-5-7-20(19)22/h3-13,17H,1,14-15H2,2H3/t17-,22-/m0/s1
InChIKeyXFGXELHDJGJITE-JTSKRJEESA-N
MW379.48 g/mol
LogP3.49
Rot. Bonds3

About (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one

(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one (PubChem CID 135069988) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one
PubChem CID135069988
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CC(=O)c1ccccc12
InChIInChI=1S/C22H21NO3S/c1-3-17-14-23(27(25,26)18-10-8-16(2)9-11-18)15-22(17)13-12-21(24)19-6-4-5-7-20(19)22/h3-13,17H,1,14-15H2,2H3/t17-,22-/m0/s1
InChIKeyXFGXELHDJGJITE-JTSKRJEESA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.49
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

(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane
CID 134956224
6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane
CID 101471695
(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
CID 102291077
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020

Frequently Asked Questions

What is the IUPAC name of (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one?
The IUPAC name of (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one (CID 135069988) is (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one.
What is the SMILES notation for (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one?
The canonical SMILES for (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CC(=O)c1ccccc12.
What is the InChIKey of (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one?
The InChIKey is XFGXELHDJGJITE-JTSKRJEESA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-17-14-23(27(25,26)18-10-8-16(2)9-11-18)15-22(17)13-12-21(24)19-6-4-5-7-20(19)22/h3-13,17H,1,14-15H2,2H3/t17-,22-/m0/s1.
What are the key properties of (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one?
(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one has a molecular weight of 379.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one is sourced from PubChem (CID 135069988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).