methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate

C24H37NO4SSi — CID 132548315

IUPACmethyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)C[C@@H]2C[C@]2(/C=C\[Si](C)(C)C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H37NO4SSi/c1-18(2)14-24(22(26)29-4)16-20-15-23(20,12-13-31(5,6)7)17-25(24)30(27,28)21-10-8-19(3)9-11-21/h8-13,18,20H,14-17H2,1-7H3/b13-12-/t20-,23+,24-/m0/s1
InChIKeyUNLWLOFGSZEIPW-OWOBMLQJSA-N
MW463.72 g/mol
LogP4.79
Rot. Bonds7

About methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate

methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 132548315) has the molecular formula C24H37NO4SSi and a molecular weight of 463.72 g/mol. Its IUPAC name is methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID132548315
Molecular FormulaC24H37NO4SSi
Molecular Weight463.72 g/mol
Exact Mass463.22
IUPAC Namemethyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)C[C@@H]2C[C@]2(/C=C\[Si](C)(C)C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H37NO4SSi/c1-18(2)14-24(22(26)29-4)16-20-15-23(20,12-13-31(5,6)7)17-25(24)30(27,28)21-10-8-19(3)9-11-21/h8-13,18,20H,14-17H2,1-7H3/b13-12-/t20-,23+,24-/m0/s1
InChIKeyUNLWLOFGSZEIPW-OWOBMLQJSA-N
XLogP4.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate with MolForge

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Related Compounds

trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
CID 90429347
methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548314
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol
CID 102078815
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
CID 177217604
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 125007599

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate (CID 132548315) is methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate is COC(=O)[C@]1(CC(C)C)C[C@@H]2C[C@]2(/C=C\[Si](C)(C)C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is UNLWLOFGSZEIPW-OWOBMLQJSA-N. The full InChI is InChI=1S/C24H37NO4SSi/c1-18(2)14-24(22(26)29-4)16-20-15-23(20,12-13-31(5,6)7)17-25(24)30(27,28)21-10-8-19(3)9-11-21/h8-13,18,20H,14-17H2,1-7H3/b13-12-/t20-,23+,24-/m0/s1.
What are the key properties of methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 463.72 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 132548315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).