N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide

C33H63N3O5SSi2 — CID 20630400

About N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide

N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630400) has the molecular formula C33H63N3O5SSi2 and a molecular weight of 670.12 g/mol. Its IUPAC name is N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
• PubChem CID: 20630400
• Molecular Formula: C33H63N3O5SSi2
• Molecular Weight: 670.12 g/mol
• Exact Mass: 669.40
• IUPAC Name: N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C33H63N3O5SSi2/c1-31(2,3)42(38,39)35-28-16-14-26(15-17-28)30(37)34-27-18-20-29(21-19-27)36(22-24-40-43(10,11)32(4,5)6)23-25-41-44(12,13)33(7,8)9/h18-21,26,28,35H,14-17,22-25H2,1-13H3,(H,34,37)
• InChIKey: QZHOGYWMGFAOCJ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.12
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?

The IUPAC name of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (CID 20630400) is N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)cc1.

What is the InChIKey of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?

The InChIKey is QZHOGYWMGFAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O5SSi2/c1-31(2,3)42(38,39)35-28-16-14-26(15-17-28)30(37)34-27-18-20-29(21-19-27)36(22-24-40-43(10,11)32(4,5)6)23-25-41-44(12,13)33(7,8)9/h18-21,26,28,35H,14-17,22-25H2,1-13H3,(H,34,37).

What are the key properties of N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?

N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 670.12 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).