4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid

C32H27NO5S — CID 10230505

About 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid

4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid (PubChem CID 10230505) has the molecular formula C32H27NO5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid
• PubChem CID: 10230505
• Molecular Formula: C32H27NO5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.16
• IUPAC Name: 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C32H27NO5S/c1-2-29(24-9-5-3-6-10-24)31(25-11-7-4-8-12-25)26-16-13-23(14-17-26)15-22-30(34)33-39(37,38)28-20-18-27(19-21-28)32(35)36/h3-22H,2H2,1H3,(H,33,34)(H,35,36)/b22-15+,31-29-
• InChIKey: KFAVIVQWHYMDFQ-XAGRJKKMSA-N
• XLogP: 6.27
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid?

The IUPAC name of 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid (CID 10230505) is 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid?

The canonical SMILES for 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid is CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1)c1ccccc1.

What is the InChIKey of 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid?

The InChIKey is KFAVIVQWHYMDFQ-XAGRJKKMSA-N. The full InChI is InChI=1S/C32H27NO5S/c1-2-29(24-9-5-3-6-10-24)31(25-11-7-4-8-12-25)26-16-13-23(14-17-26)15-22-30(34)33-39(37,38)28-20-18-27(19-21-28)32(35)36/h3-22H,2H2,1H3,(H,33,34)(H,35,36)/b22-15+,31-29-.

What are the key properties of 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid?

4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid has a molecular weight of 537.64 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 10230505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).