1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene

C24H36N2O5S2 — CID 21128193

IUPAC1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
SMILESCc1ccccc1OCCCNCCOS(=O)(=O)SCCNCCCOc1ccccc1C
InChIInChI=1S/C24H36N2O5S2/c1-21-9-3-5-11-23(21)29-17-7-13-25-15-19-31-33(27,28)32-20-16-26-14-8-18-30-24-12-6-4-10-22(24)2/h3-6,9-12,25-26H,7-8,13-20H2,1-2H3
InChIKeyAXSRETIUORMZDO-UHFFFAOYSA-N
MW496.70 g/mol
LogP3.72
Rot. Bonds18

About 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene

1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene (PubChem CID 21128193) has the molecular formula C24H36N2O5S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene.

Molecular Properties

Compound Name1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
PubChem CID21128193
Molecular FormulaC24H36N2O5S2
Molecular Weight496.70 g/mol
Exact Mass496.21
IUPAC Name1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
SMILESCc1ccccc1OCCCNCCOS(=O)(=O)SCCNCCCOc1ccccc1C
InChIInChI=1S/C24H36N2O5S2/c1-21-9-3-5-11-23(21)29-17-7-13-25-15-19-31-33(27,28)32-20-16-26-14-8-18-30-24-12-6-4-10-22(24)2/h3-6,9-12,25-26H,7-8,13-20H2,1-2H3
InChIKeyAXSRETIUORMZDO-UHFFFAOYSA-N
XLogP3.72
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene?
The IUPAC name of 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene (CID 21128193) is 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene.
What is the SMILES notation for 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene?
The canonical SMILES for 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene is Cc1ccccc1OCCCNCCOS(=O)(=O)SCCNCCCOc1ccccc1C.
What is the InChIKey of 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene?
The InChIKey is AXSRETIUORMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5S2/c1-21-9-3-5-11-23(21)29-17-7-13-25-15-19-31-33(27,28)32-20-16-26-14-8-18-30-24-12-6-4-10-22(24)2/h3-6,9-12,25-26H,7-8,13-20H2,1-2H3.
What are the key properties of 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene?
1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene has a molecular weight of 496.70 g/mol, XLogP of 3.72, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene is sourced from PubChem (CID 21128193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).