sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate

C18H19ClN5NaO9S — CID 70391934

About sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70391934) has the molecular formula C18H19ClN5NaO9S and a molecular weight of 539.89 g/mol. Its IUPAC name is sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
• PubChem CID: 70391934
• Molecular Formula: C18H19ClN5NaO9S
• Molecular Weight: 539.89 g/mol
• Exact Mass: 539.05
• IUPAC Name: sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)c2ccc(O)c(Cl)c2)C(=O)C1=O.[Na+]
• InChI: InChI=1S/C18H20ClN5O9S.Na/c1-2-22-5-6-23(17(29)16(22)28)18(30)21-13(9-3-4-12(25)10(19)7-9)14(26)20-11-8-24(15(11)27)34(31,32)33;/h3-4,7,11,13,25H,2,5-6,8H2,1H3,(H,20,26)(H,21,30)(H,31,32,33);/q;+1/p-1
• InChIKey: IKBAWWYXZMSBNN-UHFFFAOYSA-M
• XLogP: -4.72
• TPSA: 196.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.89
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

The IUPAC name of sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate (CID 70391934) is sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)c2ccc(O)c(Cl)c2)C(=O)C1=O.[Na+].

What is the InChIKey of sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

The InChIKey is IKBAWWYXZMSBNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20ClN5O9S.Na/c1-2-22-5-6-23(17(29)16(22)28)18(30)21-13(9-3-4-12(25)10(19)7-9)14(26)20-11-8-24(15(11)27)34(31,32)33;/h3-4,7,11,13,25H,2,5-6,8H2,1H3,(H,20,26)(H,21,30)(H,31,32,33);/q;+1/p-1.

What are the key properties of sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 539.89 g/mol, XLogP of -4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).