1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C30H33N5O4S2 — CID 42742859

About 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42742859) has the molecular formula C30H33N5O4S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42742859
• Molecular Formula: C30H33N5O4S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.20
• IUPAC Name: 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)N3CCN(S(=O)(=O)c4ccccc4)C(C)C3)n2-c2ccccc2)c1
• InChI: InChI=1S/C30H33N5O4S2/c1-23-22-33(18-19-34(23)41(37,38)27-15-7-4-8-16-27)28(36)17-10-20-40-30-32-31-29(24-11-9-14-26(21-24)39-2)35(30)25-12-5-3-6-13-25/h3-9,11-16,21,23H,10,17-20,22H2,1-2H3
• InChIKey: PZXAIKAKEBSENF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42742859) is 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1cccc(-c2nnc(SCCCC(=O)N3CCN(S(=O)(=O)c4ccccc4)C(C)C3)n2-c2ccccc2)c1.

What is the InChIKey of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is PZXAIKAKEBSENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S2/c1-23-22-33(18-19-34(23)41(37,38)27-15-7-4-8-16-27)28(36)17-10-20-40-30-32-31-29(24-11-9-14-26(21-24)39-2)35(30)25-12-5-3-6-13-25/h3-9,11-16,21,23H,10,17-20,22H2,1-2H3.

What are the key properties of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 591.76 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42742859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).