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

C₂₉H₃₅N₃O₅S₂ — CID 155523696

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

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid (PubChem CID 155523696) has the molecular formula C₂₉H₃₅N₃O₅S₂ and a molecular weight of 569.75 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
• PubChem CID: 155523696
• Molecular Formula: C₂₉H₃₅N₃O₅S₂
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
• SMILES: CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1
• InChI: InChI=1S/C29H35N3O5S2/c1-29(2,3)22-7-9-23(10-8-22)31-14-16-32(17-15-31)39(36,37)30-27-12-11-25(20-26(27)28(34)35)38-18-13-21-5-4-6-24(33)19-21/h4-12,19-20,30,33H,13-18H2,1-3H3,(H,34,35)
• InChIKey: OUPRMABVNATKCH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
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-hydroxyphenyl)ethylsulfanyl]benzoic acid?

The IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid (CID 155523696) is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid is CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1.

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

The InChIKey is OUPRMABVNATKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c1-29(2,3)22-7-9-23(10-8-22)31-14-16-32(17-15-31)39(36,37)30-27-12-11-25(20-26(27)28(34)35)38-18-13-21-5-4-6-24(33)19-21/h4-12,19-20,30,33H,13-18H2,1-3H3,(H,34,35).

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

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid has a molecular weight of 569.75 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 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-hydroxyphenyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 155523696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155523696 — identifiers, structure, computed properties (public domain)

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