2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide

C30H38Cl2N4O4S — CID 25106274

About 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide

2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 25106274) has the molecular formula C30H38Cl2N4O4S and a molecular weight of 621.63 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide
• PubChem CID: 25106274
• Molecular Formula: C30H38Cl2N4O4S
• Molecular Weight: 621.63 g/mol
• Exact Mass: 620.20
• IUPAC Name: 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide
• SMILES: O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)NCC1CCC(C(c2ccccc2)N2CCCC2)CC1
• InChI: InChI=1S/C30H38Cl2N4O4S/c31-24-12-13-27(25(32)18-24)41(39,40)36-17-14-33-30(38)26(36)19-28(37)34-20-21-8-10-23(11-9-21)29(35-15-4-5-16-35)22-6-2-1-3-7-22/h1-3,6-7,12-13,18,21,23,26,29H,4-5,8-11,14-17,19-20H2,(H,33,38)(H,34,37)
• InChIKey: YEOKCAUZHKXUIQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide?

The IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide (CID 25106274) is 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide.

What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide?

The canonical SMILES for 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)NCC1CCC(C(c2ccccc2)N2CCCC2)CC1.

What is the InChIKey of 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide?

The InChIKey is YEOKCAUZHKXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4S/c31-24-12-13-27(25(32)18-24)41(39,40)36-17-14-33-30(38)26(36)19-28(37)34-20-21-8-10-23(11-9-21)29(35-15-4-5-16-35)22-6-2-1-3-7-22/h1-3,6-7,12-13,18,21,23,26,29H,4-5,8-11,14-17,19-20H2,(H,33,38)(H,34,37).

What are the key properties of 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide?

2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 621.63 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 25106274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).