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

C35H37N5O3S2 — CID 42742847

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

1-(3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42742847) has the molecular formula C35H37N5O3S2 and a molecular weight of 639.85 g/mol. Its IUPAC name is 1-(3-methyl-4-naphthalen-2-ylsulfonylpiperazin-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-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42742847
• Molecular Formula: C35H37N5O3S2
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.23
• IUPAC Name: 1-(3-methyl-4-naphthalen-2-ylsulfonylpiperazin-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)c4ccc5ccccc5c4)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C35H37N5O3S2/c1-26-15-17-29(18-16-26)34-36-37-35(40(34)31-12-4-3-5-13-31)44-23-9-8-14-33(41)38-21-22-39(27(2)25-38)45(42,43)32-20-19-28-10-6-7-11-30(28)24-32/h3-7,10-13,15-20,24,27H,8-9,14,21-23,25H2,1-2H3
• InChIKey: CIJKZDLIFIDDPQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	6.58
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-naphthalen-2-ylsulfonylpiperazin-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-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42742847) is 1-(3-methyl-4-naphthalen-2-ylsulfonylpiperazin-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-naphthalen-2-ylsulfonylpiperazin-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-naphthalen-2-ylsulfonylpiperazin-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)c4ccc5ccccc5c4)C(C)C3)n2-c2ccccc2)cc1.

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

The InChIKey is CIJKZDLIFIDDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3S2/c1-26-15-17-29(18-16-26)34-36-37-35(40(34)31-12-4-3-5-13-31)44-23-9-8-14-33(41)38-21-22-39(27(2)25-38)45(42,43)32-20-19-28-10-6-7-11-30(28)24-32/h3-7,10-13,15-20,24,27H,8-9,14,21-23,25H2,1-2H3.

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

1-(3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 639.85 g/mol, XLogP of 6.58, 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-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42742847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).