methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate

C14H20INO5S — CID 126570752

IUPACmethyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCOCCOCCOSI)cc1
InChIInChI=1S/C14H20INO5S/c1-18-14(17)12-2-4-13(5-3-12)16-6-7-19-8-9-20-10-11-21-22-15/h2-5,16H,6-11H2,1H3
InChIKeyCNQRNZFUQIXZHU-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.93
Rot. Bonds12

About methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate

methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate (PubChem CID 126570752) has the molecular formula C14H20INO5S and a molecular weight of 441.29 g/mol. Its IUPAC name is methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate
PubChem CID126570752
Molecular FormulaC14H20INO5S
Molecular Weight441.29 g/mol
Exact Mass441.01
IUPAC Namemethyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCOCCOCCOSI)cc1
InChIInChI=1S/C14H20INO5S/c1-18-14(17)12-2-4-13(5-3-12)16-6-7-19-8-9-20-10-11-21-22-15/h2-5,16H,6-11H2,1H3
InChIKeyCNQRNZFUQIXZHU-UHFFFAOYSA-N
XLogP2.93
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxyethyl 4-(2-methoxyethylamino)benzoate
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methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
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2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
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methyl 4-(2-methylpropylamino)benzoate
CID 12045610
4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline
CID 114470913
4-bromo-N-[4-(2-methoxyethylamino)phenyl]benzamide
CID 112980909
2-[2-(2-anilinoethoxy)ethoxy]acetic acid
CID 101429259
methyl 4-(2,3-dioxobutylamino)benzoate
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methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate?
The IUPAC name of methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate (CID 126570752) is methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate?
The canonical SMILES for methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate is COC(=O)c1ccc(NCCOCCOCCOSI)cc1.
What is the InChIKey of methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate?
The InChIKey is CNQRNZFUQIXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO5S/c1-18-14(17)12-2-4-13(5-3-12)16-6-7-19-8-9-20-10-11-21-22-15/h2-5,16H,6-11H2,1H3.
What are the key properties of methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate?
methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate has a molecular weight of 441.29 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethylamino]benzoate is sourced from PubChem (CID 126570752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).