1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C34H33BrClNO6S — CID 139368272

About 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139368272) has the molecular formula C34H33BrClNO6S and a molecular weight of 699.06 g/mol. Its IUPAC name is 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 139368272
• Molecular Formula: C34H33BrClNO6S
• Molecular Weight: 699.06 g/mol
• Exact Mass: 697.09
• IUPAC Name: 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: CS(=O)(=O)c1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2CN2CCCCC2C(=O)O)c1
• InChI: InChI=1S/C34H33BrClNO6S/c1-44(40,41)27-13-7-9-23(17-27)21-42-31-19-32(29(36)18-26(31)20-37-16-6-5-15-30(37)34(38)39)43-22-25-12-8-14-28(33(25)35)24-10-3-2-4-11-24/h2-4,7-14,17-19,30H,5-6,15-16,20-22H2,1H3,(H,38,39)
• InChIKey: WHWBOXLOCRUZPU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.06
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 139368272) is 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is CS(=O)(=O)c1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2CN2CCCCC2C(=O)O)c1.

What is the InChIKey of 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is WHWBOXLOCRUZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrClNO6S/c1-44(40,41)27-13-7-9-23(17-27)21-42-31-19-32(29(36)18-26(31)20-37-16-6-5-15-30(37)34(38)39)43-22-25-12-8-14-28(33(25)35)24-10-3-2-4-11-24/h2-4,7-14,17-19,30H,5-6,15-16,20-22H2,1H3,(H,38,39).

What are the key properties of 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 699.06 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139368272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).