[5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate

C25H34Cl2N2O8S — CID 91425449

About [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate

[5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate (PubChem CID 91425449) has the molecular formula C25H34Cl2N2O8S and a molecular weight of 593.53 g/mol. Its IUPAC name is [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate.

Molecular Properties

• Compound Name: [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate
• PubChem CID: 91425449
• Molecular Formula: C25H34Cl2N2O8S
• Molecular Weight: 593.53 g/mol
• Exact Mass: 592.14
• IUPAC Name: [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate
• SMILES: CS(=O)(=O)N(OC=O)c1cc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
• InChI: InChI=1S/C25H34Cl2N2O8S/c1-38(33,34)29(37-18-30)23-15-19(9-10-24(23)31)25(32)16-28-11-4-2-3-5-12-35-13-14-36-17-20-21(26)7-6-8-22(20)27/h6-10,15,18,25,28,31-32H,2-5,11-14,16-17H2,1H3
• InChIKey: LOJBNGJGTYMHOG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate?

The IUPAC name of [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate (CID 91425449) is [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate.

What is the SMILES notation for [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate?

The canonical SMILES for [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate is CS(=O)(=O)N(OC=O)c1cc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O.

What is the InChIKey of [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate?

The InChIKey is LOJBNGJGTYMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N2O8S/c1-38(33,34)29(37-18-30)23-15-19(9-10-24(23)31)25(32)16-28-11-4-2-3-5-12-35-13-14-36-17-20-21(26)7-6-8-22(20)27/h6-10,15,18,25,28,31-32H,2-5,11-14,16-17H2,1H3.

What are the key properties of [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate?

[5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate has a molecular weight of 593.53 g/mol, XLogP of 3.97, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate is sourced from PubChem (CID 91425449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).