trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid

C16H22N4Na3O10S3+3 — CID 121232505

About trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid

trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid (PubChem CID 121232505) has the molecular formula C16H22N4Na3O10S3+3 and a molecular weight of 595.54 g/mol. Its IUPAC name is trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid.

Molecular Properties

• Compound Name: trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid
• PubChem CID: 121232505
• Molecular Formula: C16H22N4Na3O10S3+3
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.02
• IUPAC Name: trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid
• SMILES: COc1cc(NS(=O)(=O)c2ccc(N(C(C)S(=O)(=O)O)C(C)S(=O)(=O)O)cc2)nc(OC)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H22N4O10S3.3Na/c1-10(32(23,24)25)20(11(2)33(26,27)28)12-5-7-13(8-6-12)31(21,22)19-14-9-15(29-3)18-16(17-14)30-4;;;/h5-11H,1-4H3,(H,17,18,19)(H,23,24,25)(H,26,27,28);;;/q;3*+1
• InChIKey: UBGSUWXUCXWQDQ-UHFFFAOYSA-N
• XLogP: -8.42
• TPSA: 202.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	-8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid?

The IUPAC name of trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid (CID 121232505) is trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid.

What is the SMILES notation for trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid?

The canonical SMILES for trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid is COc1cc(NS(=O)(=O)c2ccc(N(C(C)S(=O)(=O)O)C(C)S(=O)(=O)O)cc2)nc(OC)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid?

The InChIKey is UBGSUWXUCXWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O10S3.3Na/c1-10(32(23,24)25)20(11(2)33(26,27)28)12-5-7-13(8-6-12)31(21,22)19-14-9-15(29-3)18-16(17-14)30-4;;;/h5-11H,1-4H3,(H,17,18,19)(H,23,24,25)(H,26,27,28);;;/q;3*+1.

What are the key properties of trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid?

trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid has a molecular weight of 595.54 g/mol, XLogP of -8.42, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid is sourced from PubChem (CID 121232505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).