1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide

C28H30ClN5O5S — CID 20580844

About 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide

1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide (PubChem CID 20580844) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 20580844
• Molecular Formula: C28H30ClN5O5S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.17
• IUPAC Name: 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
• SMILES: Nc1ccc(S(=O)(=O)NC2CCCN(CC(=O)N3CCCC3C(=O)Nc3ccc4ccccc4c3)C2=O)cc1Cl
• InChI: InChI=1S/C28H30ClN5O5S/c29-22-16-21(11-12-23(22)30)40(38,39)32-24-7-3-13-33(28(24)37)17-26(35)34-14-4-8-25(34)27(36)31-20-10-9-18-5-1-2-6-19(18)15-20/h1-2,5-6,9-12,15-16,24-25,32H,3-4,7-8,13-14,17,30H2,(H,31,36)
• InChIKey: XZJMPAIRJLTOQY-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide (CID 20580844) is 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide is Nc1ccc(S(=O)(=O)NC2CCCN(CC(=O)N3CCCC3C(=O)Nc3ccc4ccccc4c3)C2=O)cc1Cl.

What is the InChIKey of 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?

The InChIKey is XZJMPAIRJLTOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c29-22-16-21(11-12-23(22)30)40(38,39)32-24-7-3-13-33(28(24)37)17-26(35)34-14-4-8-25(34)27(36)31-20-10-9-18-5-1-2-6-19(18)15-20/h1-2,5-6,9-12,15-16,24-25,32H,3-4,7-8,13-14,17,30H2,(H,31,36).

What are the key properties of 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?

1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 584.10 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20580844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).