5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C25H24BrNO8S2 — CID 68833430

About 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 68833430) has the molecular formula C25H24BrNO8S2 and a molecular weight of 610.50 g/mol. Its IUPAC name is 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
• PubChem CID: 68833430
• Molecular Formula: C25H24BrNO8S2
• Molecular Weight: 610.50 g/mol
• Exact Mass: 609.01
• IUPAC Name: 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1Br
• InChI: InChI=1S/C25H24BrNO8S2/c26-21-22(35-15-20(28)29)24(25(30)31)36-23(21)17-5-4-6-18(13-17)34-14-16-9-11-27(12-10-16)37(32,33)19-7-2-1-3-8-19/h1-8,13,16H,9-12,14-15H2,(H,28,29)(H,30,31)
• InChIKey: QAHTULIHVVEMHL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 68833430) is 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1Br.

What is the InChIKey of 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The InChIKey is QAHTULIHVVEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO8S2/c26-21-22(35-15-20(28)29)24(25(30)31)36-23(21)17-5-4-6-18(13-17)34-14-16-9-11-27(12-10-16)37(32,33)19-7-2-1-3-8-19/h1-8,13,16H,9-12,14-15H2,(H,28,29)(H,30,31).

What are the key properties of 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 610.50 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68833430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).