N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

C27H49N3O3SSi — CID 59549679

About N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 59549679) has the molecular formula C27H49N3O3SSi and a molecular weight of 523.86 g/mol. Its IUPAC name is N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 59549679
• Molecular Formula: C27H49N3O3SSi
• Molecular Weight: 523.86 g/mol
• Exact Mass: 523.33
• IUPAC Name: N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
• SMILES: CC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1
• InChI: InChI=1S/C27H49N3O3SSi/c1-26(2,3)34(31,32)29-23-11-9-21(10-12-23)19-28-22-13-15-24(16-14-22)30-18-17-25(20-30)33-35(7,8)27(4,5)6/h13-16,21,23,25,28-29H,9-12,17-20H2,1-8H3
• InChIKey: CTVSZDGJLMDPDQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.86
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 59549679) is N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is CC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1.

What is the InChIKey of N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?

The InChIKey is CTVSZDGJLMDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O3SSi/c1-26(2,3)34(31,32)29-23-11-9-21(10-12-23)19-28-22-13-15-24(16-14-22)30-18-17-25(20-30)33-35(7,8)27(4,5)6/h13-16,21,23,25,28-29H,9-12,17-20H2,1-8H3.

What are the key properties of N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?

N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 523.86 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 59549679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).