[(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C30H33ClN3O6S+ — CID 91244409

About [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 91244409) has the molecular formula C30H33ClN3O6S+ and a molecular weight of 599.13 g/mol. Its IUPAC name is [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 91244409
• Molecular Formula: C30H33ClN3O6S+
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.18
• IUPAC Name: [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: NS(=O)(=O)c1cc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)ccc1Cl
• InChI: InChI=1S/C30H32ClN3O6S/c31-25-12-11-22(19-27(25)41(32,38)39)28(35)33-15-18-34-16-13-21(14-17-34)26(20-34)40-29(36)30(37,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,21,26,37H,13-18,20H2,(H2-,32,33,35,38,39)/p+1/t21?,26-,34?/m0/s1
• InChIKey: DTKPLNLWKIQCCR-JDTBCXLLSA-O
• XLogP: 2.81
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 91244409) is [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is NS(=O)(=O)c1cc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)ccc1Cl.

What is the InChIKey of [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is DTKPLNLWKIQCCR-JDTBCXLLSA-O. The full InChI is InChI=1S/C30H32ClN3O6S/c31-25-12-11-22(19-27(25)41(32,38)39)28(35)33-15-18-34-16-13-21(14-17-34)26(20-34)40-29(36)30(37,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,21,26,37H,13-18,20H2,(H2-,32,33,35,38,39)/p+1/t21?,26-,34?/m0/s1.

What are the key properties of [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 599.13 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(4-chloro-3-sulfamoylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 91244409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).