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

C22H19ClF3N3O2S2 — CID 59633314

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

(Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine (PubChem CID 59633314) has the molecular formula C22H19ClF3N3O2S2 and a molecular weight of 513.99 g/mol. Its IUPAC name is (Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine
• PubChem CID: 59633314
• Molecular Formula: C22H19ClF3N3O2S2
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.06
• IUPAC Name: (Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine
• SMILES: CCS(=O)(=O)c1ncc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)s2)cc1C
• InChI: InChI=1S/C22H19ClF3N3O2S2/c1-3-33(30,31)21-13(2)10-14(12-28-21)18-8-9-19(32-18)17(11-20(27)22(24,25)26)29-16-7-5-4-6-15(16)23/h4-12H,3,27H2,1-2H3/b20-11-,29-17+
• InChIKey: PBUALFWDTZRLHW-IUCDVDQVSA-N
• XLogP: 6.09
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	6.09
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-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine?

The IUPAC name of (Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine (CID 59633314) is (Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine.

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

The canonical SMILES for (Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine is CCS(=O)(=O)c1ncc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)s2)cc1C.

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

The InChIKey is PBUALFWDTZRLHW-IUCDVDQVSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2S2/c1-3-33(30,31)21-13(2)10-14(12-28-21)18-8-9-19(32-18)17(11-20(27)22(24,25)26)29-16-7-5-4-6-15(16)23/h4-12H,3,27H2,1-2H3/b20-11-,29-17+.

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

(Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine has a molecular weight of 513.99 g/mol, XLogP of 6.09, 6 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-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine is sourced from PubChem (CID 59633314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).