N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine

C25H44N2O3SSi — CID 21243511

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine (PubChem CID 21243511) has the molecular formula C25H44N2O3SSi and a molecular weight of 480.79 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine
• PubChem CID: 21243511
• Molecular Formula: C25H44N2O3SSi
• Molecular Weight: 480.79 g/mol
• Exact Mass: 480.28
• IUPAC Name: N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine
• SMILES: CC(C)c1ccc2c(c1)CCC1C(C)(CNS(=O)(=O)NCCC[Si](C)(C)O)CCCC21C
• InChI: InChI=1S/C25H44N2O3SSi/c1-19(2)20-9-11-22-21(17-20)10-12-23-24(3,13-7-14-25(22,23)4)18-27-31(28,29)26-15-8-16-32(5,6)30/h9,11,17,19,23,26-27,30H,7-8,10,12-16,18H2,1-6H3
• InChIKey: UWDYRFMGYKZZML-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine?

The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine (CID 21243511) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine.

What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine?

The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine is CC(C)c1ccc2c(c1)CCC1C(C)(CNS(=O)(=O)NCCC[Si](C)(C)O)CCCC21C.

What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine?

The InChIKey is UWDYRFMGYKZZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O3SSi/c1-19(2)20-9-11-22-21(17-20)10-12-23-24(3,13-7-14-25(22,23)4)18-27-31(28,29)26-15-8-16-32(5,6)30/h9,11,17,19,23,26-27,30H,7-8,10,12-16,18H2,1-6H3.

What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine?

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine has a molecular weight of 480.79 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-3-[hydroxy(dimethyl)silyl]propan-1-amine is sourced from PubChem (CID 21243511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).