2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide

C23H17ClF3N3O5S — CID 6078694

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide (PubChem CID 6078694) has the molecular formula C23H17ClF3N3O5S and a molecular weight of 539.92 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
• PubChem CID: 6078694
• Molecular Formula: C23H17ClF3N3O5S
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.05
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
• SMILES: O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17ClF3N3O5S/c24-19-8-7-16(11-18(19)23(25,26)27)30(36(32,33)17-4-2-1-3-5-17)13-22(31)29-28-12-15-6-9-20-21(10-15)35-14-34-20/h1-12H,13-14H2,(H,29,31)/b28-12-
• InChIKey: WYJNKWNQJDMMMJ-NVJOKUIPSA-N
• XLogP: 4.43
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide (CID 6078694) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide is O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?

The InChIKey is WYJNKWNQJDMMMJ-NVJOKUIPSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5S/c24-19-8-7-16(11-18(19)23(25,26)27)30(36(32,33)17-4-2-1-3-5-17)13-22(31)29-28-12-15-6-9-20-21(10-15)35-14-34-20/h1-12H,13-14H2,(H,29,31)/b28-12-.

What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide has a molecular weight of 539.92 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 6078694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).