[(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate

C18H24F3NO5S3 — CID 87559379

About [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate

[(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate (PubChem CID 87559379) has the molecular formula C18H24F3NO5S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
• PubChem CID: 87559379
• Molecular Formula: C18H24F3NO5S3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.08
• IUPAC Name: [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
• SMILES: CCCN(C[C@H](C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(CC(F)(F)F)cc2c1C
• InChI: InChI=1S/C18H24F3NO5S3/c1-5-8-22(11-12(2)27-29(4,23)24)30(25,26)17-13(3)15-9-14(10-18(19,20)21)6-7-16(15)28-17/h6-7,9,12H,5,8,10-11H2,1-4H3/t12-/m0/s1
• InChIKey: BZPWJAYPWXAWFR-LBPRGKRZSA-N
• XLogP: 4.08
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?

The IUPAC name of [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate (CID 87559379) is [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate.

What is the SMILES notation for [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?

The canonical SMILES for [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate is CCCN(C[C@H](C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(CC(F)(F)F)cc2c1C.

What is the InChIKey of [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?

The InChIKey is BZPWJAYPWXAWFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24F3NO5S3/c1-5-8-22(11-12(2)27-29(4,23)24)30(25,26)17-13(3)15-9-14(10-18(19,20)21)6-7-16(15)28-17/h6-7,9,12H,5,8,10-11H2,1-4H3/t12-/m0/s1.

What are the key properties of [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?

[(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate has a molecular weight of 487.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate is sourced from PubChem (CID 87559379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).