4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine

C25H23Cl2F3N2O2S2 — CID 173499532

About 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine

4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine (PubChem CID 173499532) has the molecular formula C25H23Cl2F3N2O2S2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine.

Molecular Properties

• Compound Name: 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
• PubChem CID: 173499532
• Molecular Formula: C25H23Cl2F3N2O2S2
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.05
• IUPAC Name: 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
• SMILES: CNC(=C/C(=N\c1cc(Cl)ccc1Cl)c1ccc(-c2cccc(S(=O)(=O)C(C)(C)C)c2)s1)C(F)(F)F
• InChI: InChI=1S/C25H23Cl2F3N2O2S2/c1-24(2,3)36(33,34)17-7-5-6-15(12-17)21-10-11-22(35-21)20(14-23(31-4)25(28,29)30)32-19-13-16(26)8-9-18(19)27/h5-14,31H,1-4H3/b23-14?,32-20+
• InChIKey: SNNXTWUCNUTXQS-FFEGMHNHSA-N
• XLogP: 8.08
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine?

The IUPAC name of 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine (CID 173499532) is 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine.

What is the SMILES notation for 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine?

The canonical SMILES for 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine is CNC(=C/C(=N\c1cc(Cl)ccc1Cl)c1ccc(-c2cccc(S(=O)(=O)C(C)(C)C)c2)s1)C(F)(F)F.

What is the InChIKey of 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine?

The InChIKey is SNNXTWUCNUTXQS-FFEGMHNHSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O2S2/c1-24(2,3)36(33,34)17-7-5-6-15(12-17)21-10-11-22(35-21)20(14-23(31-4)25(28,29)30)32-19-13-16(26)8-9-18(19)27/h5-14,31H,1-4H3/b23-14?,32-20+.

What are the key properties of 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine?

4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine has a molecular weight of 575.51 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine is sourced from PubChem (CID 173499532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).