N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide

C24H31ClN4O6S2 — CID 20581633

About N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide

N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide (PubChem CID 20581633) has the molecular formula C24H31ClN4O6S2 and a molecular weight of 571.12 g/mol. Its IUPAC name is N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide.

Molecular Properties

• Compound Name: N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
• PubChem CID: 20581633
• Molecular Formula: C24H31ClN4O6S2
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.14
• IUPAC Name: N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
• SMILES: CCOCC(=O)NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O
• InChI: InChI=1S/C24H31ClN4O6S2/c1-2-35-15-21(30)26-13-18-5-3-10-29(18)22(31)14-28-9-4-6-19(24(28)32)27-37(33,34)23-12-16-11-17(25)7-8-20(16)36-23/h7-8,11-12,18-19,27H,2-6,9-10,13-15H2,1H3,(H,26,30)
• InChIKey: SGRKIWIRTDHLPE-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide?

The IUPAC name of N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide (CID 20581633) is N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide.

What is the SMILES notation for N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide?

The canonical SMILES for N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide is CCOCC(=O)NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O.

What is the InChIKey of N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide?

The InChIKey is SGRKIWIRTDHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O6S2/c1-2-35-15-21(30)26-13-18-5-3-10-29(18)22(31)14-28-9-4-6-19(24(28)32)27-37(33,34)23-12-16-11-17(25)7-8-20(16)36-23/h7-8,11-12,18-19,27H,2-6,9-10,13-15H2,1H3,(H,26,30).

What are the key properties of N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide?

N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide has a molecular weight of 571.12 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide is sourced from PubChem (CID 20581633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).