4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C₁₈H₁₉F₃N₄O₄S — CID 152677002

About 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 152677002) has the molecular formula C₁₈H₁₉F₃N₄O₄S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
• PubChem CID: 152677002
• Molecular Formula: C₁₈H₁₉F₃N₄O₄S
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.11
• IUPAC Name: 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
• SMILES: CCS(=O)(=O)Cc1cc(N)ccc1Oc1ccc(C(=O)N=C(N)N)cc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O4S/c1-2-30(27,28)9-11-7-12(22)4-6-14(11)29-15-5-3-10(16(26)25-17(23)24)8-13(15)18(19,20)21/h3-8H,2,9,22H2,1H3,(H4,23,24,25,26)
• InChIKey: ZMSQYUDQKZEZGC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 150.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 152677002) is 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is CCS(=O)(=O)Cc1cc(N)ccc1Oc1ccc(C(=O)N=C(N)N)cc1C(F)(F)F.

What is the InChIKey of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?

The InChIKey is ZMSQYUDQKZEZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-2-30(27,28)9-11-7-12(22)4-6-14(11)29-15-5-3-10(16(26)25-17(23)24)8-13(15)18(19,20)21/h3-8H,2,9,22H2,1H3,(H4,23,24,25,26).

What are the key properties of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?

4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 444.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 152677002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152677002 — identifiers, structure, computed properties (public domain)

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