[(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate

C24H28FN3O7S2 — CID 89208321

About [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate

[(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate (PubChem CID 89208321) has the molecular formula C24H28FN3O7S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate.

Molecular Properties

• Compound Name: [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate
• PubChem CID: 89208321
• Molecular Formula: C24H28FN3O7S2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.14
• IUPAC Name: [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate
• SMILES: Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(OS(=O)(=O)CF)ccc32)cc1
• InChI: InChI=1S/C24H28FN3O7S2/c1-16-5-8-19(9-6-16)37(33,34)28-12-11-26-24(30)22(28)14-23(29)27-21-4-2-3-17-13-18(7-10-20(17)21)35-36(31,32)15-25/h5-10,13,21-22H,2-4,11-12,14-15H2,1H3,(H,26,30)(H,27,29)/t21-,22?/m1/s1
• InChIKey: JFGWXLBBSDGVCW-ZMFCMNQTSA-N
• XLogP: 1.70
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate?

The IUPAC name of [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate (CID 89208321) is [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate.

What is the SMILES notation for [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate?

The canonical SMILES for [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate is Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(OS(=O)(=O)CF)ccc32)cc1.

What is the InChIKey of [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate?

The InChIKey is JFGWXLBBSDGVCW-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H28FN3O7S2/c1-16-5-8-19(9-6-16)37(33,34)28-12-11-26-24(30)22(28)14-23(29)27-21-4-2-3-17-13-18(7-10-20(17)21)35-36(31,32)15-25/h5-10,13,21-22H,2-4,11-12,14-15H2,1H3,(H,26,30)(H,27,29)/t21-,22?/m1/s1.

What are the key properties of [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate?

[(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate has a molecular weight of 553.63 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate is sourced from PubChem (CID 89208321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).