2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid

C₃₀H₃₇N₃O₅S₂ — CID 155547093

About 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid (PubChem CID 155547093) has the molecular formula C₃₀H₃₇N₃O₅S₂ and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
• PubChem CID: 155547093
• Molecular Formula: C₃₀H₃₇N₃O₅S₂
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.22
• IUPAC Name: 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
• SMILES: COc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1
• InChI: InChI=1S/C30H37N3O5S2/c1-30(2,3)23-8-10-24(11-9-23)32-15-17-33(18-16-32)40(36,37)31-28-13-12-26(21-27(28)29(34)35)39-19-14-22-6-5-7-25(20-22)38-4/h5-13,20-21,31H,14-19H2,1-4H3,(H,34,35)
• InChIKey: UYWXDTRFWXMZPY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?

The IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid (CID 155547093) is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid is COc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1.

What is the InChIKey of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?

The InChIKey is UYWXDTRFWXMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S2/c1-30(2,3)23-8-10-24(11-9-23)32-15-17-33(18-16-32)40(36,37)31-28-13-12-26(21-27(28)29(34)35)39-19-14-22-6-5-7-25(20-22)38-4/h5-13,20-21,31H,14-19H2,1-4H3,(H,34,35).

What are the key properties of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid has a molecular weight of 583.78 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 155547093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155547093 — identifiers, structure, computed properties (public domain)

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