3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine

C27H27BrClFN2O6S — CID 67184724

About 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine

3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine (PubChem CID 67184724) has the molecular formula C27H27BrClFN2O6S and a molecular weight of 641.94 g/mol. Its IUPAC name is 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine.

Molecular Properties

• Compound Name: 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine
• PubChem CID: 67184724
• Molecular Formula: C27H27BrClFN2O6S
• Molecular Weight: 641.94 g/mol
• Exact Mass: 640.04
• IUPAC Name: 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine
• SMILES: CC(C)(C)OC(=O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1)S(=O)O
• InChI: InChI=1S/C27H27BrClFN2O6S/c1-27(2,3)38-25(33)15-36-23-9-5-6-18-19(23)7-4-8-22(18)32(39(34)35)17-13-20(28)26(31-14-17)37-24-11-10-16(30)12-21(24)29/h5-6,9-14,22H,4,7-8,15H2,1-3H3,(H,34,35)
• InChIKey: YYGBBNUQMMLZBZ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.94
LogP ≤ 5	7.17
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-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine?

The IUPAC name of 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine (CID 67184724) is 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine.

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

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

What is the InChIKey of 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine?

The InChIKey is YYGBBNUQMMLZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClFN2O6S/c1-27(2,3)38-25(33)15-36-23-9-5-6-18-19(23)7-4-8-22(18)32(39(34)35)17-13-20(28)26(31-14-17)37-24-11-10-16(30)12-21(24)29/h5-6,9-14,22H,4,7-8,15H2,1-3H3,(H,34,35).

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

3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine has a molecular weight of 641.94 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine is sourced from PubChem (CID 67184724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).