[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene

C34H40N2O5S2 — CID 21128167

IUPAC[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
SMILESO=S(=O)(OCCNCCOC(c1ccccc1)c1ccccc1)SCCNCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N2O5S2/c37-43(38,41-27-23-35-21-25-39-33(29-13-5-1-6-14-29)30-15-7-2-8-16-30)42-28-24-36-22-26-40-34(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33-36H,21-28H2
InChIKeyRCAJRFQIVHAURB-UHFFFAOYSA-N
MW620.84 g/mol
LogP5.77
Rot. Bonds20

About [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene

[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene (PubChem CID 21128167) has the molecular formula C34H40N2O5S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene.

Molecular Properties

Compound Name[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
PubChem CID21128167
Molecular FormulaC34H40N2O5S2
Molecular Weight620.84 g/mol
Exact Mass620.24
IUPAC Name[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
SMILESO=S(=O)(OCCNCCOC(c1ccccc1)c1ccccc1)SCCNCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N2O5S2/c37-43(38,41-27-23-35-21-25-39-33(29-13-5-1-6-14-29)30-15-7-2-8-16-30)42-28-24-36-22-26-40-34(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33-36H,21-28H2
InChIKeyRCAJRFQIVHAURB-UHFFFAOYSA-N
XLogP5.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 55.77
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

N-(2-Benzhydryloxy-ethyl)-N''-(3-phenyl-propyl)-butane-1,4-diamine
CID 10502049
N-(2-Benzhydryloxy-ethyl)-N''-(3-phenyl-propyl)-propane-1,3-diamine
CID 44319781
Ethanethiol, 2-(2-(diphenylmethoxy)ethyl)amino-, hydrogen sulfate(ester)
CID 210341
2-Benzhydryloxyethyl(dimethyl)azanium;methyl sulfate
CID 3018245
Dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;hexadecyl sulfate
CID 6366515
1,13-Bisbenzyloxy-5,9-bisbenzyloxymethyl-4,7,10-triazatridecane
CID 19438505
1-phenylmethoxy-N'-[2-phenylmethoxy-2-(3-phenylmethoxybutylamino)ethyl]-N-(3-phenylmethoxypropyl)ethane-1,2-diamine
CID 19771470
benzhydryl (2R)-2-[(2-benzhydryloxy-2-oxoethyl)amino]-3-sulfanylpropanoate
CID 54154976
N,N-bis(2-benzhydryloxyethyl)-2-methoxyethanamine
CID 59370281
CID 68314781
CID 68314781
2-[[3-[[3-[2-Aminoethylsulfanyl(phenyl)boranyl]phenyl]-methoxymethyl]phenyl]-phenylboranyl]sulfanylethanamine
CID 70916183
azane;N-(2-benzhydryloxyethyl)-2-methoxy-N-methylethanamine;[2-chloroethoxy(phenyl)methyl]benzene;methanamine;bis(2-methoxy-N-methylethanamine);1-methoxypropane;hydrate;hydrochloride
CID 158741540

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene?
The IUPAC name of [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene (CID 21128167) is [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene.
What is the SMILES notation for [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene?
The canonical SMILES for [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene is O=S(=O)(OCCNCCOC(c1ccccc1)c1ccccc1)SCCNCCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene?
The InChIKey is RCAJRFQIVHAURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O5S2/c37-43(38,41-27-23-35-21-25-39-33(29-13-5-1-6-14-29)30-15-7-2-8-16-30)42-28-24-36-22-26-40-34(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33-36H,21-28H2.
What are the key properties of [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene?
[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene has a molecular weight of 620.84 g/mol, XLogP of 5.77, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene is sourced from PubChem (CID 21128167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).