2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C28H31N3O5S — CID 58362672

IUPAC2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCN(C)c2ccc(-c3ccc4ccccc4n3)cn2)cc1
InChIInChI=1S/C28H31N3O5S/c1-22-7-11-25(12-8-22)37(32,33)36-20-19-35-18-17-34-16-15-31(2)28-14-10-24(21-29-28)27-13-9-23-5-3-4-6-26(23)30-27/h3-14,21H,15-20H2,1-2H3
InChIKeyAKISJTXGORAMDC-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.48
Rot. Bonds13

About 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 58362672) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID58362672
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCN(C)c2ccc(-c3ccc4ccccc4n3)cn2)cc1
InChIInChI=1S/C28H31N3O5S/c1-22-7-11-25(12-8-22)37(32,33)36-20-19-35-18-17-34-16-15-31(2)28-14-10-24(21-29-28)27-13-9-23-5-3-4-6-26(23)30-27/h3-14,21H,15-20H2,1-2H3
InChIKeyAKISJTXGORAMDC-UHFFFAOYSA-N
XLogP4.48
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate
CID 58362448
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 58362672) is 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCN(C)c2ccc(-c3ccc4ccccc4n3)cn2)cc1.
What is the InChIKey of 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is AKISJTXGORAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-22-7-11-25(12-8-22)37(32,33)36-20-19-35-18-17-34-16-15-31(2)28-14-10-24(21-29-28)27-13-9-23-5-3-4-6-26(23)30-27/h3-14,21H,15-20H2,1-2H3.
What are the key properties of 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 521.64 g/mol, XLogP of 4.48, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[methyl-(5-quinolin-2-yl-2-pyridinyl)amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58362672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).