(5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

C23H23Cl2N3O3S — CID 130287321

About (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

(5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 130287321) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 130287321
• Molecular Formula: C23H23Cl2N3O3S
• Molecular Weight: 492.43 g/mol
• Exact Mass: 491.08
• IUPAC Name: (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: Cc1ccc(-c2cnc(-c3ccc(Cl)c(S(=O)(=O)N4C5CC[C@@H]4CC(O)C5)c3)[nH]2)cc1Cl
• InChI: InChI=1S/C23H23Cl2N3O3S/c1-13-2-3-14(8-20(13)25)21-12-26-23(27-21)15-4-7-19(24)22(9-15)32(30,31)28-16-5-6-17(28)11-18(29)10-16/h2-4,7-9,12,16-18,29H,5-6,10-11H2,1H3,(H,26,27)/t16-,17?,18?/m1/s1
• InChIKey: XBSFLDCHFRJUKB-WWDZGPRUSA-N
• XLogP: 5.04
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (CID 130287321) is (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is Cc1ccc(-c2cnc(-c3ccc(Cl)c(S(=O)(=O)N4C5CC[C@@H]4CC(O)C5)c3)[nH]2)cc1Cl.

What is the InChIKey of (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is XBSFLDCHFRJUKB-WWDZGPRUSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c1-13-2-3-14(8-20(13)25)21-12-26-23(27-21)15-4-7-19(24)22(9-15)32(30,31)28-16-5-6-17(28)11-18(29)10-16/h2-4,7-9,12,16-18,29H,5-6,10-11H2,1H3,(H,26,27)/t16-,17?,18?/m1/s1.

What are the key properties of (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

(5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 492.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 130287321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).