ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)

C56H60N12O15S8 — CID 164974739

About ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)

ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) (PubChem CID 164974739) has the molecular formula C56H60N12O15S8 and a molecular weight of 1397.70 g/mol. Its IUPAC name is ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide).

Molecular Properties

• Compound Name: ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
• PubChem CID: 164974739
• Molecular Formula: C56H60N12O15S8
• Molecular Weight: 1397.70 g/mol
• Exact Mass: 1396.21
• IUPAC Name: ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
• SMILES: Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)CCS(=O)(=O)O
• InChI: InChI=1S/3C18H18N4O3S2.C2H6O6S2/c3*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;3-9(4,5)1-2-10(6,7)8/h3*3-10H,11H2,1-2H3,(H2,19,24,25);1-2H2,(H,3,4,5)(H,6,7,8)
• InChIKey: DPQPKTVSLOOJRT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 427.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?

The IUPAC name of ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) (CID 164974739) is ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide).

What is the SMILES notation for ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?

The canonical SMILES for ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) is Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)CCS(=O)(=O)O.

What is the InChIKey of ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?

The InChIKey is DPQPKTVSLOOJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H18N4O3S2.C2H6O6S2/c3*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;3-9(4,5)1-2-10(6,7)8/h3*3-10H,11H2,1-2H3,(H2,19,24,25);1-2H2,(H,3,4,5)(H,6,7,8).

What are the key properties of ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?

ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) has a molecular weight of 1397.70 g/mol, XLogP of 5.86, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-disulfonic acid;tris(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) is sourced from PubChem (CID 164974739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).