2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide

C₂₃H₂₉N₃O₅S₂ — CID 146210755

About 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide (PubChem CID 146210755) has the molecular formula C₂₃H₂₉N₃O₅S₂ and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 146210755
• Molecular Formula: C₂₃H₂₉N₃O₅S₂
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.15
• IUPAC Name: 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
• SMILES: C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NCCc3ccccc3)cc2)C1
• InChI: InChI=1S/C23H29N3O5S2/c1-2-32(28,29)25-17-21-13-15-26(18-21)33(30,31)22-10-8-20(9-11-22)16-23(27)24-14-12-19-6-4-3-5-7-19/h2-11,21,25H,1,12-18H2,(H,24,27)
• InChIKey: MLXSJDBBRVWTCL-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide (CID 146210755) is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NCCc3ccccc3)cc2)C1.

What is the InChIKey of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?

The InChIKey is MLXSJDBBRVWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-2-32(28,29)25-17-21-13-15-26(18-21)33(30,31)22-10-8-20(9-11-22)16-23(27)24-14-12-19-6-4-3-5-7-19/h2-11,21,25H,1,12-18H2,(H,24,27).

What are the key properties of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide has a molecular weight of 491.64 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 146210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146210755 — identifiers, structure, computed properties (public domain)

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