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

C24H26F3N3O7S2 — CID 87680148

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

[(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 87680148) has the molecular formula C24H26F3N3O7S2 and a molecular weight of 589.61 g/mol. Its IUPAC name is [(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
• PubChem CID: 87680148
• Molecular Formula: C24H26F3N3O7S2
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.12
• IUPAC Name: [(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
• SMILES: Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C24H26F3N3O7S2/c1-15-5-8-18(9-6-15)38(33,34)30-12-11-28-23(32)21(30)14-22(31)29-20-4-2-3-16-13-17(7-10-19(16)20)37-39(35,36)24(25,26)27/h5-10,13,20-21H,2-4,11-12,14H2,1H3,(H,28,32)(H,29,31)/t20-,21+/m0/s1
• InChIKey: UOFIOJCTKYFBTI-LEWJYISDSA-N
• XLogP: 2.30
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 87680148) is [(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

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

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

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

The InChIKey is UOFIOJCTKYFBTI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26F3N3O7S2/c1-15-5-8-18(9-6-15)38(33,34)30-12-11-28-23(32)21(30)14-22(31)29-20-4-2-3-16-13-17(7-10-19(16)20)37-39(35,36)24(25,26)27/h5-10,13,20-21H,2-4,11-12,14H2,1H3,(H,28,32)(H,29,31)/t20-,21+/m0/s1.

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

[(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 589.61 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87680148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).