2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C28H34ClFN4O4S — CID 11319150

About 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 11319150) has the molecular formula C28H34ClFN4O4S and a molecular weight of 577.12 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• PubChem CID: 11319150
• Molecular Formula: C28H34ClFN4O4S
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• SMILES: O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(F)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
• InChI: InChI=1S/C28H34ClFN4O4S/c29-23-16-21(8-10-24(23)30)39(37,38)34-14-11-31-28(36)26(34)17-27(35)32-25-6-4-5-20-15-19(7-9-22(20)25)18-33-12-2-1-3-13-33/h7-10,15-16,25-26H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t25-,26?/m1/s1
• InChIKey: PBVDCBOCFVNUKO-DCWQJPKNSA-N
• XLogP: 3.54
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 11319150) is 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(F)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.

What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The InChIKey is PBVDCBOCFVNUKO-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H34ClFN4O4S/c29-23-16-21(8-10-24(23)30)39(37,38)34-14-11-31-28(36)26(34)17-27(35)32-25-6-4-5-20-15-19(7-9-22(20)25)18-33-12-2-1-3-13-33/h7-10,15-16,25-26H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t25-,26?/m1/s1.

What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 577.12 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 11319150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).