[5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium

C52H65ClN5O7S2Si+ — CID 123170589

About [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium

[5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium (PubChem CID 123170589) has the molecular formula C52H65ClN5O7S2Si+ and a molecular weight of 999.79 g/mol. Its IUPAC name is [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium
• PubChem CID: 123170589
• Molecular Formula: C52H65ClN5O7S2Si+
• Molecular Weight: 999.79 g/mol
• Exact Mass: 998.38
• IUPAC Name: [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1NC(CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C52H64ClN5O7S2Si/c1-52(2,3)68(5,6)65-50(47-15-11-10-14-46(47)38-16-20-41(53)21-17-38)39-26-30-57(31-27-39)43-22-18-40(19-23-43)51(59)55-67(61,62)45-24-25-48(49(36-45)58(60)63-4)54-42(28-29-56-32-34-64-35-33-56)37-66-44-12-8-7-9-13-44/h7-25,36,39,42,50H,26-35,37H2,1-6H3,(H-,54,55,59,60)/p+1
• InChIKey: MQUFOXZEYVTATI-UHFFFAOYSA-O
• XLogP: 11.37
• TPSA: 129.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.79
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium?

The IUPAC name of [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium (CID 123170589) is [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium?

The canonical SMILES for [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1NC(CCN1CCOCC1)CSc1ccccc1.

What is the InChIKey of [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium?

The InChIKey is MQUFOXZEYVTATI-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H64ClN5O7S2Si/c1-52(2,3)68(5,6)65-50(47-15-11-10-14-46(47)38-16-20-41(53)21-17-38)39-26-30-57(31-27-39)43-22-18-40(19-23-43)51(59)55-67(61,62)45-24-25-48(49(36-45)58(60)63-4)54-42(28-29-56-32-34-64-35-33-56)37-66-44-12-8-7-9-13-44/h7-25,36,39,42,50H,26-35,37H2,1-6H3,(H-,54,55,59,60)/p+1.

What are the key properties of [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium?

[5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium has a molecular weight of 999.79 g/mol, XLogP of 11.37, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123170589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).