(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C30H35N3O5S — CID 57200918

About (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 57200918) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
• PubChem CID: 57200918
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
• SMILES: COc1ccc(CS(N)(=O)=O)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35N3O5S/c1-38-26-13-12-20(19-39(31,36)37)16-23(26)17-32-28-24-14-15-33(18-25(24)30(34)35)29(28)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,24-25,27-29,32H,14-15,17-19H2,1H3,(H,34,35)(H2,31,36,37)/t24-,25-,28-,29-/m0/s1
• InChIKey: BUWBSWMKAICQIG-NSIYGSDQSA-N
• XLogP: 3.18
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

The IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 57200918) is (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

What is the SMILES notation for (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

The canonical SMILES for (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is COc1ccc(CS(N)(=O)=O)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

The InChIKey is BUWBSWMKAICQIG-NSIYGSDQSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-38-26-13-12-20(19-39(31,36)37)16-23(26)17-32-28-24-14-15-33(18-25(24)30(34)35)29(28)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,24-25,27-29,32H,14-15,17-19H2,1H3,(H,34,35)(H2,31,36,37)/t24-,25-,28-,29-/m0/s1.

What are the key properties of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 549.69 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 57200918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).