2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate

C16H27NO8S2 — CID 89334381

IUPAC2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCN(CCOCCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H27NO8S2/c1-26(18,19)24-14-12-22-10-8-17(16-6-4-3-5-7-16)9-11-23-13-15-25-27(2,20)21/h3-7H,8-15H2,1-2H3
InChIKeyWFCFFLQHYAYDLS-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.48
Rot. Bonds15

About 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate

2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate (PubChem CID 89334381) has the molecular formula C16H27NO8S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
PubChem CID89334381
Molecular FormulaC16H27NO8S2
Molecular Weight425.53 g/mol
Exact Mass425.12
IUPAC Name2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCN(CCOCCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H27NO8S2/c1-26(18,19)24-14-12-22-10-8-17(16-6-4-3-5-7-16)9-11-23-13-15-25-27(2,20)21/h3-7H,8-15H2,1-2H3
InChIKeyWFCFFLQHYAYDLS-UHFFFAOYSA-N
XLogP0.48
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate (CID 89334381) is 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCN(CCOCCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate?
The InChIKey is WFCFFLQHYAYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO8S2/c1-26(18,19)24-14-12-22-10-8-17(16-6-4-3-5-7-16)9-11-23-13-15-25-27(2,20)21/h3-7H,8-15H2,1-2H3.
What are the key properties of 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate?
2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate has a molecular weight of 425.53 g/mol, XLogP of 0.48, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 89334381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).