3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine

C23H18BrClFN2O6S- — CID 67182646

About 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine

3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine (PubChem CID 67182646) has the molecular formula C23H18BrClFN2O6S- and a molecular weight of 584.83 g/mol. Its IUPAC name is 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine.

Molecular Properties

• Compound Name: 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine
• PubChem CID: 67182646
• Molecular Formula: C23H18BrClFN2O6S-
• Molecular Weight: 584.83 g/mol
• Exact Mass: 582.97
• IUPAC Name: 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine
• SMILES: O=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1)S(=O)[O-]
• InChI: InChI=1S/C23H19BrClFN2O6S/c24-17-10-14(11-27-23(17)34-21-8-7-13(26)9-18(21)25)28(35(31)32)19-5-1-4-16-15(19)3-2-6-20(16)33-12-22(29)30/h2-3,6-11,19H,1,4-5,12H2,(H,29,30)(H,31,32)/p-1
• InChIKey: UIIUXPZIECODDQ-UHFFFAOYSA-M
• XLogP: 5.57
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine?

The IUPAC name of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine (CID 67182646) is 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine.

What is the SMILES notation for 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine?

The canonical SMILES for 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine is O=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1)S(=O)[O-].

What is the InChIKey of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine?

The InChIKey is UIIUXPZIECODDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19BrClFN2O6S/c24-17-10-14(11-27-23(17)34-21-8-7-13(26)9-18(21)25)28(35(31)32)19-5-1-4-16-15(19)3-2-6-20(16)33-12-22(29)30/h2-3,6-11,19H,1,4-5,12H2,(H,29,30)(H,31,32)/p-1.

What are the key properties of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine?

3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine has a molecular weight of 584.83 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine is sourced from PubChem (CID 67182646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).