(NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide

C16H27NO3SSi — CID 72702802

IUPAC(NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide
SMILESC[Si](C)(C)O[C@@H]1C=CCC(/C=N/S(C)(=O)=O)=C2CCCC[C@@H]21
InChIInChI=1S/C16H27NO3SSi/c1-21(18,19)17-12-13-8-7-11-16(20-22(2,3)4)15-10-6-5-9-14(13)15/h7,11-12,15-16H,5-6,8-10H2,1-4H3/b17-12+/t15-,16+/m0/s1
InChIKeyXRDSGKLTXGRZSM-IGPFEKLESA-N
MW341.55 g/mol
LogP3.68
Rot. Bonds4

About (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide

(NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide (PubChem CID 72702802) has the molecular formula C16H27NO3SSi and a molecular weight of 341.55 g/mol. Its IUPAC name is (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide
PubChem CID72702802
Molecular FormulaC16H27NO3SSi
Molecular Weight341.55 g/mol
Exact Mass341.15
IUPAC Name(NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide
SMILESC[Si](C)(C)O[C@@H]1C=CCC(/C=N/S(C)(=O)=O)=C2CCCC[C@@H]21
InChIInChI=1S/C16H27NO3SSi/c1-21(18,19)17-12-13-8-7-11-16(20-22(2,3)4)15-10-6-5-9-14(13)15/h7,11-12,15-16H,5-6,8-10H2,1-4H3/b17-12+/t15-,16+/m0/s1
InChIKeyXRDSGKLTXGRZSM-IGPFEKLESA-N
XLogP3.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide (CID 72702802) is (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide is C[Si](C)(C)O[C@@H]1C=CCC(/C=N/S(C)(=O)=O)=C2CCCC[C@@H]21.
What is the InChIKey of (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide?
The InChIKey is XRDSGKLTXGRZSM-IGPFEKLESA-N. The full InChI is InChI=1S/C16H27NO3SSi/c1-21(18,19)17-12-13-8-7-11-16(20-22(2,3)4)15-10-6-5-9-14(13)15/h7,11-12,15-16H,5-6,8-10H2,1-4H3/b17-12+/t15-,16+/m0/s1.
What are the key properties of (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide?
(NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide has a molecular weight of 341.55 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(4aS,5R)-5-trimethylsilyloxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]methylidene]methanesulfonamide is sourced from PubChem (CID 72702802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).