sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate

C24H28NNaO6S2 — CID 139605612

About sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate

sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate (PubChem CID 139605612) has the molecular formula C24H28NNaO6S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate.

Molecular Properties

• Compound Name: sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate
• PubChem CID: 139605612
• Molecular Formula: C24H28NNaO6S2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.13
• IUPAC Name: sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate
• SMILES: Cc1ccc(S(=O)(=O)NCCCCc2cc(S(=O)(=O)[O-])c3ccc(C(C)CO)ccc2-3)cc1.[Na+]
• InChI: InChI=1S/C24H29NO6S2.Na/c1-17-6-10-21(11-7-17)32(27,28)25-14-4-3-5-20-15-24(33(29,30)31)23-13-9-19(18(2)16-26)8-12-22(20)23;/h6-13,15,18,25-26H,3-5,14,16H2,1-2H3,(H,29,30,31);/q;+1/p-1
• InChIKey: CYRJMZRJOOTEKL-UHFFFAOYSA-M
• XLogP: 0.40
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate?

The IUPAC name of sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate (CID 139605612) is sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate.

What is the SMILES notation for sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate?

The canonical SMILES for sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate is Cc1ccc(S(=O)(=O)NCCCCc2cc(S(=O)(=O)[O-])c3ccc(C(C)CO)ccc2-3)cc1.[Na+].

What is the InChIKey of sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate?

The InChIKey is CYRJMZRJOOTEKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29NO6S2.Na/c1-17-6-10-21(11-7-17)32(27,28)25-14-4-3-5-20-15-24(33(29,30)31)23-13-9-19(18(2)16-26)8-12-22(20)23;/h6-13,15,18,25-26H,3-5,14,16H2,1-2H3,(H,29,30,31);/q;+1/p-1.

What are the key properties of sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate?

sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate has a molecular weight of 513.61 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate is sourced from PubChem (CID 139605612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).