N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide

C21H43NO4S2Si2 — CID 11762741

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide
SMILESCC1(C)[C@H]2CC=C(CCN(S(=O)(=O)CC[Si](C)(C)C)S(=O)(=O)CC[Si](C)(C)C)[C@@H]1C2
InChIInChI=1S/C21H43NO4S2Si2/c1-21(2)19-10-9-18(20(21)17-19)11-12-22(27(23,24)13-15-29(3,4)5)28(25,26)14-16-30(6,7)8/h9,19-20H,10-17H2,1-8H3/t19-,20-/m0/s1
InChIKeyLLOLWSDHSMVTDR-PMACEKPBSA-N
MW493.88 g/mol
LogP5.01
Rot. Bonds11

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide (PubChem CID 11762741) has the molecular formula C21H43NO4S2Si2 and a molecular weight of 493.88 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide
PubChem CID11762741
Molecular FormulaC21H43NO4S2Si2
Molecular Weight493.88 g/mol
Exact Mass493.22
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide
SMILESCC1(C)[C@H]2CC=C(CCN(S(=O)(=O)CC[Si](C)(C)C)S(=O)(=O)CC[Si](C)(C)C)[C@@H]1C2
InChIInChI=1S/C21H43NO4S2Si2/c1-21(2)19-10-9-18(20(21)17-19)11-12-22(27(23,24)13-15-29(3,4)5)28(25,26)14-16-30(6,7)8/h9,19-20H,10-17H2,1-8H3/t19-,20-/m0/s1
InChIKeyLLOLWSDHSMVTDR-PMACEKPBSA-N
XLogP5.01
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,7-dimethyloct-6-enyl)-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide
CID 11762623

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide (CID 11762741) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide is CC1(C)[C@H]2CC=C(CCN(S(=O)(=O)CC[Si](C)(C)C)S(=O)(=O)CC[Si](C)(C)C)[C@@H]1C2.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide?
The InChIKey is LLOLWSDHSMVTDR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H43NO4S2Si2/c1-21(2)19-10-9-18(20(21)17-19)11-12-22(27(23,24)13-15-29(3,4)5)28(25,26)14-16-30(6,7)8/h9,19-20H,10-17H2,1-8H3/t19-,20-/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide has a molecular weight of 493.88 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-trimethylsilyl-N-(2-trimethylsilylethylsulfonyl)ethanesulfonamide is sourced from PubChem (CID 11762741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).