tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate

C24H30ClF3N4O5S2 — CID 162263618

About tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 162263618) has the molecular formula C24H30ClF3N4O5S2 and a molecular weight of 611.11 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate
• PubChem CID: 162263618
• Molecular Formula: C24H30ClF3N4O5S2
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.13
• IUPAC Name: tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)CCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
• InChI: InChI=1S/C24H30ClF3N4O5S2/c1-23(2,3)37-22(34)32-14-24(27,28)13-18(32)19(33)7-5-4-6-8-29-17-12-16(26)20(11-15(17)25)39(35,36)31-21-30-9-10-38-21/h9-12,18,29H,4-8,13-14H2,1-3H3,(H,30,31)/t18-/m0/s1
• InChIKey: OTTJXYPHEBYDIZ-SFHVURJKSA-N
• XLogP: 5.92
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 162263618) is tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)CCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.

What is the InChIKey of tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate?

The InChIKey is OTTJXYPHEBYDIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30ClF3N4O5S2/c1-23(2,3)37-22(34)32-14-24(27,28)13-18(32)19(33)7-5-4-6-8-29-17-12-16(26)20(11-15(17)25)39(35,36)31-21-30-9-10-38-21/h9-12,18,29H,4-8,13-14H2,1-3H3,(H,30,31)/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 611.11 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 162263618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).