(Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine

C21H17ClF3N3O2S2 — CID 59633209

About (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine

(Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine (PubChem CID 59633209) has the molecular formula C21H17ClF3N3O2S2 and a molecular weight of 499.97 g/mol. Its IUPAC name is (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine
• PubChem CID: 59633209
• Molecular Formula: C21H17ClF3N3O2S2
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.04
• IUPAC Name: (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine
• SMILES: Cc1cc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)s2)cnc1S(C)(=O)=O
• InChI: InChI=1S/C21H17ClF3N3O2S2/c1-12-9-13(11-27-20(12)32(2,29)30)17-7-8-18(31-17)16(10-19(26)21(23,24)25)28-15-6-4-3-5-14(15)22/h3-11H,26H2,1-2H3/b19-10-,28-16+
• InChIKey: LFRGKQALBVDLBF-IMEDCJJOSA-N
• XLogP: 5.70
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

The IUPAC name of (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine (CID 59633209) is (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine.

What is the SMILES notation for (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

The canonical SMILES for (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine is Cc1cc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)s2)cnc1S(C)(=O)=O.

What is the InChIKey of (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

The InChIKey is LFRGKQALBVDLBF-IMEDCJJOSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S2/c1-12-9-13(11-27-20(12)32(2,29)30)17-7-8-18(31-17)16(10-19(26)21(23,24)25)28-15-6-4-3-5-14(15)22/h3-11H,26H2,1-2H3/b19-10-,28-16+.

What are the key properties of (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

(Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine has a molecular weight of 499.97 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine is sourced from PubChem (CID 59633209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).