[6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate

C38H45NO8S2 — CID 19362226

About [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate

[6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate (PubChem CID 19362226) has the molecular formula C38H45NO8S2 and a molecular weight of 707.91 g/mol. Its IUPAC name is [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate.

Molecular Properties

• Compound Name: [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate
• PubChem CID: 19362226
• Molecular Formula: C38H45NO8S2
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.26
• IUPAC Name: [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate
• SMILES: CCCCS(=O)(=O)Oc1cccc(-c2ccc3cc(OS(=O)(=O)CCCC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)c1
• InChI: InChI=1S/C38H45NO8S2/c1-3-5-25-48(41,42)46-33-12-10-11-30(27-33)35-19-15-31-28-34(47-49(43,44)26-6-4-2)18-20-36(31)37(35)38(40)29-13-16-32(17-14-29)45-24-23-39-21-8-7-9-22-39/h10-20,27-28H,3-9,21-26H2,1-2H3
• InChIKey: ZMZKXSKOUYRCKX-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 116.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate?

The IUPAC name of [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate (CID 19362226) is [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate.

What is the SMILES notation for [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate?

The canonical SMILES for [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1cccc(-c2ccc3cc(OS(=O)(=O)CCCC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)c1.

What is the InChIKey of [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate?

The InChIKey is ZMZKXSKOUYRCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO8S2/c1-3-5-25-48(41,42)46-33-12-10-11-30(27-33)35-19-15-31-28-34(47-49(43,44)26-6-4-2)18-20-36(31)37(35)38(40)29-13-16-32(17-14-29)45-24-23-39-21-8-7-9-22-39/h10-20,27-28H,3-9,21-26H2,1-2H3.

What are the key properties of [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate?

[6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate has a molecular weight of 707.91 g/mol, XLogP of 7.62, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-butylsulfonyloxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl] butane-1-sulfonate is sourced from PubChem (CID 19362226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).