5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine

C33H40N4O5SSi — CID 157095061

About 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine

5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine (PubChem CID 157095061) has the molecular formula C33H40N4O5SSi and a molecular weight of 632.86 g/mol. Its IUPAC name is 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine
• PubChem CID: 157095061
• Molecular Formula: C33H40N4O5SSi
• Molecular Weight: 632.86 g/mol
• Exact Mass: 632.25
• IUPAC Name: 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine
• SMILES: CC(C)(C)[Si](C)(C)OCc1cccc(Cc2cc(-c3ccc(NCCCS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)ccn2)c1
• InChI: InChI=1S/C33H40N4O5SSi/c1-33(2,3)44(4,5)42-24-26-11-8-10-25(20-26)21-29-22-27(16-18-34-29)28-14-15-32(36-23-28)35-17-9-19-43(40,41)31-13-7-6-12-30(31)37(38)39/h6-8,10-16,18,20,22-23H,9,17,19,21,24H2,1-5H3,(H,35,36)
• InChIKey: AFCOBTPJSMKLCR-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 124.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.86
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine?

The IUPAC name of 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine (CID 157095061) is 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine.

What is the SMILES notation for 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine?

The canonical SMILES for 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine is CC(C)(C)[Si](C)(C)OCc1cccc(Cc2cc(-c3ccc(NCCCS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)ccn2)c1.

What is the InChIKey of 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine?

The InChIKey is AFCOBTPJSMKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5SSi/c1-33(2,3)44(4,5)42-24-26-11-8-10-25(20-26)21-29-22-27(16-18-34-29)28-14-15-32(36-23-28)35-17-9-19-43(40,41)31-13-7-6-12-30(31)37(38)39/h6-8,10-16,18,20,22-23H,9,17,19,21,24H2,1-5H3,(H,35,36).

What are the key properties of 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine?

5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine has a molecular weight of 632.86 g/mol, XLogP of 7.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]-4-pyridinyl]-N-[3-(2-nitrophenyl)sulfonylpropyl]pyridin-2-amine is sourced from PubChem (CID 157095061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).