5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide

C27H28ClF2IN4O4S — CID 22707308

About 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide

5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide (PubChem CID 22707308) has the molecular formula C27H28ClF2IN4O4S and a molecular weight of 704.97 g/mol. Its IUPAC name is 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide
• PubChem CID: 22707308
• Molecular Formula: C27H28ClF2IN4O4S
• Molecular Weight: 704.97 g/mol
• Exact Mass: 704.05
• IUPAC Name: 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide
• SMILES: C=CCONC(=O)c1cc(S(=O)(=O)N(CCN(C)C)Cc2ccccc2)c(F)c(F)c1Nc1ccc(I)cc1Cl
• InChI: InChI=1S/C27H28ClF2IN4O4S/c1-4-14-39-33-27(36)20-16-23(24(29)25(30)26(20)32-22-11-10-19(31)15-21(22)28)40(37,38)35(13-12-34(2)3)17-18-8-6-5-7-9-18/h4-11,15-16,32H,1,12-14,17H2,2-3H3,(H,33,36)
• InChIKey: PZJFJVLJGGCFAJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.97
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide?

The IUPAC name of 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide (CID 22707308) is 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide.

What is the SMILES notation for 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide?

The canonical SMILES for 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide is C=CCONC(=O)c1cc(S(=O)(=O)N(CCN(C)C)Cc2ccccc2)c(F)c(F)c1Nc1ccc(I)cc1Cl.

What is the InChIKey of 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide?

The InChIKey is PZJFJVLJGGCFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2IN4O4S/c1-4-14-39-33-27(36)20-16-23(24(29)25(30)26(20)32-22-11-10-19(31)15-21(22)28)40(37,38)35(13-12-34(2)3)17-18-8-6-5-7-9-18/h4-11,15-16,32H,1,12-14,17H2,2-3H3,(H,33,36).

What are the key properties of 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide?

5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide has a molecular weight of 704.97 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide is sourced from PubChem (CID 22707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).