2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide

C28H41ClN4O4S — CID 175247449

About 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide

2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide (PubChem CID 175247449) has the molecular formula C28H41ClN4O4S and a molecular weight of 565.18 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide
• PubChem CID: 175247449
• Molecular Formula: C28H41ClN4O4S
• Molecular Weight: 565.18 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide
• SMILES: O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCC2CC(CN3CCCCC3)CCC2C1
• InChI: InChI=1S/C28H41ClN4O4S/c29-23-7-10-25(11-8-23)38(36,37)33-15-12-30-28(35)26(33)18-27(34)31-24-9-6-21-16-20(4-5-22(21)17-24)19-32-13-2-1-3-14-32/h7-8,10-11,20-22,24,26H,1-6,9,12-19H2,(H,30,35)(H,31,34)
• InChIKey: PWZKLBMYNJEFML-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.18
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide?

The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide (CID 175247449) is 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide.

What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide?

The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCC2CC(CN3CCCCC3)CCC2C1.

What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide?

The InChIKey is PWZKLBMYNJEFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O4S/c29-23-7-10-25(11-8-23)38(36,37)33-15-12-30-28(35)26(33)18-27(34)31-24-9-6-21-16-20(4-5-22(21)17-24)19-32-13-2-1-3-14-32/h7-8,10-11,20-22,24,26H,1-6,9,12-19H2,(H,30,35)(H,31,34).

What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide?

2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide has a molecular weight of 565.18 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide is sourced from PubChem (CID 175247449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).