1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide

C26H31ClN4O5S2 — CID 20580821

About 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide

1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 20580821) has the molecular formula C26H31ClN4O5S2 and a molecular weight of 579.14 g/mol. Its IUPAC name is 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 20580821
• Molecular Formula: C26H31ClN4O5S2
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.14
• IUPAC Name: 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)c1ccccc1
• InChI: InChI=1S/C26H31ClN4O5S2/c1-18(19-7-3-2-4-8-19)28-25(33)22-10-6-15-31(22)24(32)17-30-14-5-9-21(26(30)34)29-38(35,36)16-13-20-11-12-23(27)37-20/h2-4,7-8,11-13,16,18,21-22,29H,5-6,9-10,14-15,17H2,1H3,(H,28,33)/b16-13+
• InChIKey: OCNCPLRTMJLGGW-DTQAZKPQSA-N
• XLogP: 3.15
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide (CID 20580821) is 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)c1ccccc1.

What is the InChIKey of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide?

The InChIKey is OCNCPLRTMJLGGW-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H31ClN4O5S2/c1-18(19-7-3-2-4-8-19)28-25(33)22-10-6-15-31(22)24(32)17-30-14-5-9-21(26(30)34)29-38(35,36)16-13-20-11-12-23(27)37-20/h2-4,7-8,11-13,16,18,21-22,29H,5-6,9-10,14-15,17H2,1H3,(H,28,33)/b16-13+.

What are the key properties of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide?

1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 579.14 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20580821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).