(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile

C20H26N2O2S — CID 16724300

IUPAC(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2C[C@H]3C(=CC2C(C)C)C[C@@H]3C#N)c(C)c1
InChIInChI=1S/C20H26N2O2S/c1-12(2)19-9-16-8-17(10-21)18(16)11-22(19)25(23,24)20-14(4)6-13(3)7-15(20)5/h6-7,9,12,17-19H,8,11H2,1-5H3/t17-,18+,19?/m1/s1
InChIKeyJPXPCLDBUURGER-YTYFACEESA-N
MW358.51 g/mol
LogP3.73
Rot. Bonds3

About (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile

(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile (PubChem CID 16724300) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile.

Molecular Properties

Compound Name(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile
PubChem CID16724300
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2C[C@H]3C(=CC2C(C)C)C[C@@H]3C#N)c(C)c1
InChIInChI=1S/C20H26N2O2S/c1-12(2)19-9-16-8-17(10-21)18(16)11-22(19)25(23,24)20-14(4)6-13(3)7-15(20)5/h6-7,9,12,17-19H,8,11H2,1-5H3/t17-,18+,19?/m1/s1
InChIKeyJPXPCLDBUURGER-YTYFACEESA-N
XLogP3.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 16724304
2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 25158165
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107327541
(2S)-1-(benzenesulfonyl)-2-phenyl-3-(2,4,6-trimethylphenyl)sulfonylimidazolidine
CID 1036909
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
(2S)-2-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 82756064
(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole
CID 101255729
3-ethyl-5-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92894114
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 119496180
(4R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 53211332
(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
CID 11093403

Frequently Asked Questions

What is the IUPAC name of (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile?
The IUPAC name of (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile (CID 16724300) is (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile.
What is the SMILES notation for (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile?
The canonical SMILES for (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile is Cc1cc(C)c(S(=O)(=O)N2C[C@H]3C(=CC2C(C)C)C[C@@H]3C#N)c(C)c1.
What is the InChIKey of (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile?
The InChIKey is JPXPCLDBUURGER-YTYFACEESA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-12(2)19-9-16-8-17(10-21)18(16)11-22(19)25(23,24)20-14(4)6-13(3)7-15(20)5/h6-7,9,12,17-19H,8,11H2,1-5H3/t17-,18+,19?/m1/s1.
What are the key properties of (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile?
(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile has a molecular weight of 358.51 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile is sourced from PubChem (CID 16724300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).