3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene

C22H32N2O5S2 — CID 21119902

IUPAC3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
SMILESO=S(=O)(OCCNCCCOc1ccccc1)SCCNCCCOc1ccccc1
InChIInChI=1S/C22H32N2O5S2/c25-31(26,29-19-15-23-13-7-17-27-21-9-3-1-4-10-21)30-20-16-24-14-8-18-28-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2
InChIKeyGFYADHVCWGAXEP-UHFFFAOYSA-N
MW468.64 g/mol
LogP3.10
Rot. Bonds18

About 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene

3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene (PubChem CID 21119902) has the molecular formula C22H32N2O5S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene.

Molecular Properties

Compound Name3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
PubChem CID21119902
Molecular FormulaC22H32N2O5S2
Molecular Weight468.64 g/mol
Exact Mass468.18
IUPAC Name3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
SMILESO=S(=O)(OCCNCCCOc1ccccc1)SCCNCCCOc1ccccc1
InChIInChI=1S/C22H32N2O5S2/c25-31(26,29-19-15-23-13-7-17-27-21-9-3-1-4-10-21)30-20-16-24-14-8-18-28-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2
InChIKeyGFYADHVCWGAXEP-UHFFFAOYSA-N
XLogP3.10
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.10
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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Related Compounds

1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128191
1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
CID 21128193
5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
CID 21128197
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
CID 21128115
[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
CID 21128167
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
CID 65023904
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
2-(2-chloroethoxy)-N-(2-phenoxyethyl)ethanamine
CID 65024254
N-[2-(2-methoxyethoxy)ethyl]-3-phenoxypropan-1-amine
CID 62937995

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene?
The IUPAC name of 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene (CID 21119902) is 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene.
What is the SMILES notation for 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene?
The canonical SMILES for 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene is O=S(=O)(OCCNCCCOc1ccccc1)SCCNCCCOc1ccccc1.
What is the InChIKey of 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene?
The InChIKey is GFYADHVCWGAXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S2/c25-31(26,29-19-15-23-13-7-17-27-21-9-3-1-4-10-21)30-20-16-24-14-8-18-28-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2.
What are the key properties of 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene?
3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene has a molecular weight of 468.64 g/mol, XLogP of 3.10, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene is sourced from PubChem (CID 21119902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).