ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)

C38H42N8O9S5 — CID 159824117

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

ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) (PubChem CID 159824117) has the molecular formula C38H42N8O9S5 and a molecular weight of 915.14 g/mol. Its IUPAC name is ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide).

Molecular Properties

• Compound Name: ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
• PubChem CID: 159824117
• Molecular Formula: C38H42N8O9S5
• Molecular Weight: 915.14 g/mol
• Exact Mass: 914.17
• IUPAC Name: ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
• SMILES: CCS(=O)(=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
• InChI: InChI=1S/2C18H18N4O3S2.C2H6O3S/c2*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;1-2-6(3,4)5/h2*3-10H,11H2,1-2H3,(H2,19,24,25);2H2,1H3,(H,3,4,5)
• InChIKey: NMPMQLYEYJFQMZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 266.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.14
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) (CID 159824117) is ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide).

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

The canonical SMILES for ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) is CCS(=O)(=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.

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

The InChIKey is NMPMQLYEYJFQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N4O3S2.C2H6O3S/c2*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;1-2-6(3,4)5/h2*3-10H,11H2,1-2H3,(H2,19,24,25);2H2,1H3,(H,3,4,5).

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

ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) has a molecular weight of 915.14 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethanesulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) is sourced from PubChem (CID 159824117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).