5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C18H22ClF3N8O5S2 — CID 167799623

About 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 167799623) has the molecular formula C18H22ClF3N8O5S2 and a molecular weight of 587.01 g/mol. Its IUPAC name is 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167799623
• Molecular Formula: C18H22ClF3N8O5S2
• Molecular Weight: 587.01 g/mol
• Exact Mass: 586.08
• IUPAC Name: 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: N#CCCNc1nc(NCCNS(=O)(=O)c2ccc(Cl)s2)nc(N2CCOCC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21ClN8O3S2.C2HF3O2/c17-12-2-3-13(29-12)30(26,27)21-7-6-20-15-22-14(19-5-1-4-18)23-16(24-15)25-8-10-28-11-9-25;3-2(4,5)1(6)7/h2-3,21H,1,5-11H2,(H2,19,20,22,23,24);(H,6,7)
• InChIKey: MFUGKOZQLFPNIR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 182.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.01
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 167799623) is 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is N#CCCNc1nc(NCCNS(=O)(=O)c2ccc(Cl)s2)nc(N2CCOCC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is MFUGKOZQLFPNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8O3S2.C2HF3O2/c17-12-2-3-13(29-12)30(26,27)21-7-6-20-15-22-14(19-5-1-4-18)23-16(24-15)25-8-10-28-11-9-25;3-2(4,5)1(6)7/h2-3,21H,1,5-11H2,(H2,19,20,22,23,24);(H,6,7).

What are the key properties of 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.01 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[4-(2-cyanoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167799623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).