3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid

C28H28Cl2N2O6S2 — CID 10189325

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid (PubChem CID 10189325) has the molecular formula C28H28Cl2N2O6S2 and a molecular weight of 623.58 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid
• PubChem CID: 10189325
• Molecular Formula: C28H28Cl2N2O6S2
• Molecular Weight: 623.58 g/mol
• Exact Mass: 622.08
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C28H28Cl2N2O6S2/c29-22-3-1-4-23(30)21(22)16-38-20-12-6-17(7-13-20)15-24(28(34)35)31-27(33)26-18-8-10-19(11-9-18)32(26)40(36,37)25-5-2-14-39-25/h1-7,12-14,18-19,24,26H,8-11,15-16H2,(H,31,33)(H,34,35)
• InChIKey: IRQFUMLQFVYYIL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid (CID 10189325) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid is O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1cccs1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid?

The InChIKey is IRQFUMLQFVYYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O6S2/c29-22-3-1-4-23(30)21(22)16-38-20-12-6-17(7-13-20)15-24(28(34)35)31-27(33)26-18-8-10-19(11-9-18)32(26)40(36,37)25-5-2-14-39-25/h1-7,12-14,18-19,24,26H,8-11,15-16H2,(H,31,33)(H,34,35).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid?

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid has a molecular weight of 623.58 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 10189325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).