2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C19H24ClN3O11S3 — CID 22886164

About 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 22886164) has the molecular formula C19H24ClN3O11S3 and a molecular weight of 602.07 g/mol. Its IUPAC name is 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 22886164
• Molecular Formula: C19H24ClN3O11S3
• Molecular Weight: 602.07 g/mol
• Exact Mass: 601.03
• IUPAC Name: 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: CCN(CCOSOOO)c1cc(Cl)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1OC
• InChI: InChI=1S/C19H24ClN3O11S3/c1-3-23(8-9-31-35-34-33-24)18-12-16(20)17(13-19(18)30-2)22-21-14-4-6-15(7-5-14)36(25,26)11-10-32-37(27,28)29/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,27,28,29)/b22-21+
• InChIKey: FMSQVCZGOCQDQY-QURGRASLSA-N
• XLogP: 4.18
• TPSA: 182.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.07
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 22886164) is 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is CCN(CCOSOOO)c1cc(Cl)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1OC.

What is the InChIKey of 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is FMSQVCZGOCQDQY-QURGRASLSA-N. The full InChI is InChI=1S/C19H24ClN3O11S3/c1-3-23(8-9-31-35-34-33-24)18-12-16(20)17(13-19(18)30-2)22-21-14-4-6-15(7-5-14)36(25,26)11-10-32-37(27,28)29/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,27,28,29)/b22-21+.

What are the key properties of 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 602.07 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 22886164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).