N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

C₂₈H₃₄N₄O₅S₂ — CID 146211934

About N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (PubChem CID 146211934) has the molecular formula C₂₈H₃₄N₄O₅S₂ and a molecular weight of 570.74 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
• PubChem CID: 146211934
• Molecular Formula: C₂₈H₃₄N₄O₅S₂
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.20
• IUPAC Name: N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(=O)N2CCC(C#N)CC2)cc1
• InChI: InChI=1S/C28H34N4O5S2/c1-2-38(34,35)30-21-25-9-6-16-32(25)39(36,37)26-12-10-24(11-13-26)27(19-22-7-4-3-5-8-22)28(33)31-17-14-23(20-29)15-18-31/h2-5,7-8,10-13,23,25,27,30H,1,6,9,14-19,21H2/t25-,27?/m1/s1
• InChIKey: WTDXLMNSWCIETB-CSMDKSQMSA-N
• XLogP: 2.99
• TPSA: 127.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (CID 146211934) is N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.

What is the SMILES notation for N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

The canonical SMILES for N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(=O)N2CCC(C#N)CC2)cc1.

What is the InChIKey of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

The InChIKey is WTDXLMNSWCIETB-CSMDKSQMSA-N. The full InChI is InChI=1S/C28H34N4O5S2/c1-2-38(34,35)30-21-25-9-6-16-32(25)39(36,37)26-12-10-24(11-13-26)27(19-22-7-4-3-5-8-22)28(33)31-17-14-23(20-29)15-18-31/h2-5,7-8,10-13,23,25,27,30H,1,6,9,14-19,21H2/t25-,27?/m1/s1.

What are the key properties of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide has a molecular weight of 570.74 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146211934 — identifiers, structure, computed properties (public domain)

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