2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid

C26H32N2O6S — CID 152947319

About 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid

2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid (PubChem CID 152947319) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid
• PubChem CID: 152947319
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid
• SMILES: C=C1OCC(CNc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(CC)cc3)cc2C(=C)C(=O)O)O1
• InChI: InChI=1S/C26H32N2O6S/c1-6-20-7-9-21(10-8-20)28(15-17(2)3)35(31,32)23-11-12-25(24(13-23)18(4)26(29)30)27-14-22-16-33-19(5)34-22/h7-13,17,22,27H,4-6,14-16H2,1-3H3,(H,29,30)
• InChIKey: UNZXYOASIUDACE-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid?

The IUPAC name of 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid (CID 152947319) is 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid is C=C1OCC(CNc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(CC)cc3)cc2C(=C)C(=O)O)O1.

What is the InChIKey of 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid?

The InChIKey is UNZXYOASIUDACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-6-20-7-9-21(10-8-20)28(15-17(2)3)35(31,32)23-11-12-25(24(13-23)18(4)26(29)30)27-14-22-16-33-19(5)34-22/h7-13,17,22,27H,4-6,14-16H2,1-3H3,(H,29,30).

What are the key properties of 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid?

2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid has a molecular weight of 500.62 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 152947319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).