2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide

C23H24ClN3O6S — CID 4990578

About 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide

2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 4990578) has the molecular formula C23H24ClN3O6S and a molecular weight of 505.98 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
• PubChem CID: 4990578
• Molecular Formula: C23H24ClN3O6S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSCC(=O)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24ClN3O6S/c1-31-18-6-4-16(24)11-17(18)25-21(28)12-34-13-23(30)27-8-2-7-26(27)22(29)10-15-3-5-19-20(9-15)33-14-32-19/h3-6,9,11H,2,7-8,10,12-14H2,1H3,(H,25,28)
• InChIKey: JLIGEFVHQCGELM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide (CID 4990578) is 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSCC(=O)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide?

The InChIKey is JLIGEFVHQCGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6S/c1-31-18-6-4-16(24)11-17(18)25-21(28)12-34-13-23(30)27-8-2-7-26(27)22(29)10-15-3-5-19-20(9-15)33-14-32-19/h3-6,9,11H,2,7-8,10,12-14H2,1H3,(H,25,28).

What are the key properties of 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide?

2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 505.98 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 4990578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).