4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid

C28H23BrN2O6S2 — CID 86600639

About 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid

4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid (PubChem CID 86600639) has the molecular formula C28H23BrN2O6S2 and a molecular weight of 627.54 g/mol. Its IUPAC name is 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
• PubChem CID: 86600639
• Molecular Formula: C28H23BrN2O6S2
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.02
• IUPAC Name: 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
• SMILES: O=C=COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)c2)c1Br
• InChI: InChI=1S/C28H23BrN2O6S2/c29-24-25(37-16-15-32)27(28(33)34)38-26(24)19-7-3-8-21(17-19)30-20-11-13-31(14-12-20)39(35,36)23-10-4-6-18-5-1-2-9-22(18)23/h1-10,16-17,20,30H,11-14H2,(H,33,34)
• InChIKey: XCYQNWSVZSOWDW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?

The IUPAC name of 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid (CID 86600639) is 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid.

What is the SMILES notation for 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?

The canonical SMILES for 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid is O=C=COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)c2)c1Br.

What is the InChIKey of 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?

The InChIKey is XCYQNWSVZSOWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O6S2/c29-24-25(37-16-15-32)27(28(33)34)38-26(24)19-7-3-8-21(17-19)30-20-11-13-31(14-12-20)39(35,36)23-10-4-6-18-5-1-2-9-22(18)23/h1-10,16-17,20,30H,11-14H2,(H,33,34).

What are the key properties of 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?

4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid has a molecular weight of 627.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 86600639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).