1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

C32H37N5O3S2 — CID 42742845

About 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42742845) has the molecular formula C32H37N5O3S2 and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42742845
• Molecular Formula: C32H37N5O3S2
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.23
• IUPAC Name: 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C32H37N5O3S2/c1-24-12-16-27(17-13-24)31-33-34-32(37(31)28-9-5-4-6-10-28)41-22-8-7-11-30(38)35-20-21-36(26(3)23-35)42(39,40)29-18-14-25(2)15-19-29/h4-6,9-10,12-19,26H,7-8,11,20-23H2,1-3H3
• InChIKey: ODKPAUCQBQSRPN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42742845) is 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

What is the SMILES notation for 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The canonical SMILES for 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)n2-c2ccccc2)cc1.

What is the InChIKey of 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The InChIKey is ODKPAUCQBQSRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S2/c1-24-12-16-27(17-13-24)31-33-34-32(37(31)28-9-5-4-6-10-28)41-22-8-7-11-30(38)35-20-21-36(26(3)23-35)42(39,40)29-18-14-25(2)15-19-29/h4-6,9-10,12-19,26H,7-8,11,20-23H2,1-3H3.

What are the key properties of 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 603.81 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42742845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).