[3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate

C28H32F3N3O5S2 — CID 152934970

About [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate

[3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate (PubChem CID 152934970) has the molecular formula C28H32F3N3O5S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 152934970
• Molecular Formula: C28H32F3N3O5S2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.17
• IUPAC Name: [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1c(C)ccc(OC(=O)C(F)(F)F)c1C
• InChI: InChI=1S/C28H32F3N3O5S2/c1-16-11-13-21(39-26(35)28(29,30)31)17(2)24(16)34-41(36,37)23-15-19(12-14-22(23)38-4)25-18(3)32-27(40-25)33-20-9-7-5-6-8-10-20/h11-15,20,34H,5-10H2,1-4H3,(H,32,33)
• InChIKey: ULRPJTMMCFVXLR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate (CID 152934970) is [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate is COc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1c(C)ccc(OC(=O)C(F)(F)F)c1C.

What is the InChIKey of [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate?

The InChIKey is ULRPJTMMCFVXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5S2/c1-16-11-13-21(39-26(35)28(29,30)31)17(2)24(16)34-41(36,37)23-15-19(12-14-22(23)38-4)25-18(3)32-27(40-25)33-20-9-7-5-6-8-10-20/h11-15,20,34H,5-10H2,1-4H3,(H,32,33).

What are the key properties of [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate?

[3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 611.71 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 152934970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).