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

C28H29ClN4O5S2 — CID 20580824

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

1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide (PubChem CID 20580824) has the molecular formula C28H29ClN4O5S2 and a molecular weight of 601.15 g/mol. Its IUPAC name is 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 20580824
• Molecular Formula: C28H29ClN4O5S2
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.13
• IUPAC Name: 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc2ccccc2c1)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C28H29ClN4O5S2/c29-25-12-11-22(39-25)13-16-40(37,38)31-23-7-3-14-32(28(23)36)18-26(34)33-15-4-8-24(33)27(35)30-21-10-9-19-5-1-2-6-20(19)17-21/h1-2,5-6,9-13,16-17,23-24,31H,3-4,7-8,14-15,18H2,(H,30,35)/b16-13+
• InChIKey: DMNSXDYNJQWRAU-DTQAZKPQSA-N
• XLogP: 4.07
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	4.07
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-naphthalen-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide (CID 20580824) is 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-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-naphthalen-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide is O=C(Nc1ccc2ccccc2c1)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O.

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

The InChIKey is DMNSXDYNJQWRAU-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H29ClN4O5S2/c29-25-12-11-22(39-25)13-16-40(37,38)31-23-7-3-14-32(28(23)36)18-26(34)33-15-4-8-24(33)27(35)30-21-10-9-19-5-1-2-6-20(19)17-21/h1-2,5-6,9-13,16-17,23-24,31H,3-4,7-8,14-15,18H2,(H,30,35)/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-naphthalen-2-ylpyrrolidine-2-carboxamide?

1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 601.15 g/mol, XLogP of 4.07, 8 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-naphthalen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20580824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).