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

C23H36N4O5S2 — CID 146211783

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

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (PubChem CID 146211783) has the molecular formula C23H36N4O5S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
• PubChem CID: 146211783
• Molecular Formula: C23H36N4O5S2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
• SMILES: C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NC3CCN(C(C)C)CC3)cc2)C1
• InChI: InChI=1S/C23H36N4O5S2/c1-4-33(29,30)24-16-20-9-14-27(17-20)34(31,32)22-7-5-19(6-8-22)15-23(28)25-21-10-12-26(13-11-21)18(2)3/h4-8,18,20-21,24H,1,9-17H2,2-3H3,(H,25,28)
• InChIKey: IWQZBYKNKMPMOT-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (CID 146211783) is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.

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

The canonical SMILES for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NC3CCN(C(C)C)CC3)cc2)C1.

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

The InChIKey is IWQZBYKNKMPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S2/c1-4-33(29,30)24-16-20-9-14-27(17-20)34(31,32)22-7-5-19(6-8-22)15-23(28)25-21-10-12-26(13-11-21)18(2)3/h4-8,18,20-21,24H,1,9-17H2,2-3H3,(H,25,28).

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

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide has a molecular weight of 512.70 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 146211783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).