2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

C23H35ClN4O5S2 — CID 58677252

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (PubChem CID 58677252) has the molecular formula C23H35ClN4O5S2 and a molecular weight of 547.14 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 58677252
• Molecular Formula: C23H35ClN4O5S2
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
• SMILES: O=C([C@H](CCN1CCCCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)N1CCOCC1
• InChI: InChI=1S/C23H35ClN4O5S2/c24-21-5-4-18(34-21)8-17-35(31,32)25-19-6-12-28(22(19)29)20(7-11-26-9-2-1-3-10-26)23(30)27-13-15-33-16-14-27/h4-5,19-20,25H,1-3,6-17H2/t19-,20-/m0/s1
• InChIKey: HIUUZQXCKDKDTG-PMACEKPBSA-N
• XLogP: 1.57
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.14
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (CID 58677252) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is O=C([C@H](CCN1CCCCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)N1CCOCC1.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is HIUUZQXCKDKDTG-PMACEKPBSA-N. The full InChI is InChI=1S/C23H35ClN4O5S2/c24-21-5-4-18(34-21)8-17-35(31,32)25-19-6-12-28(22(19)29)20(7-11-26-9-2-1-3-10-26)23(30)27-13-15-33-16-14-27/h4-5,19-20,25H,1-3,6-17H2/t19-,20-/m0/s1.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 547.14 g/mol, XLogP of 1.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 58677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).