[(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane

C39H45NO3SSi — CID 134956490

About [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane

[(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 134956490) has the molecular formula C39H45NO3SSi and a molecular weight of 635.95 g/mol. Its IUPAC name is [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane
• PubChem CID: 134956490
• Molecular Formula: C39H45NO3SSi
• Molecular Weight: 635.95 g/mol
• Exact Mass: 635.29
• IUPAC Name: [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane
• SMILES: C=C(C)[C@@H]1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C(Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
• InChI: InChI=1S/C39H45NO3SSi/c1-30(2)33-27-38(43-45(39(4,5)6,36-18-12-8-13-19-36)37-20-14-9-15-21-37)34(26-32-16-10-7-11-17-32)29-40(28-33)44(41,42)35-24-22-31(3)23-25-35/h7-25,33H,1,26-29H2,2-6H3/t33-/m1/s1
• InChIKey: KPBVQGCHJRGFBV-MGBGTMOVSA-N
• XLogP: 7.66
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.95
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane?

The IUPAC name of [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane (CID 134956490) is [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane is C=C(C)[C@@H]1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C(Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1.

What is the InChIKey of [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane?

The InChIKey is KPBVQGCHJRGFBV-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H45NO3SSi/c1-30(2)33-27-38(43-45(39(4,5)6,36-18-12-8-13-19-36)37-20-14-9-15-21-37)34(26-32-16-10-7-11-17-32)29-40(28-33)44(41,42)35-24-22-31(3)23-25-35/h7-25,33H,1,26-29H2,2-6H3/t33-/m1/s1.

What are the key properties of [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane?

[(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 635.95 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134956490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).