[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate

C18H24N2O8S2 — CID 154731599

IUPAC[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
SMILESCOc1ccc(C[C@@H](C)NCCOc2ccccc2OS(=O)(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C18H24N2O8S2/c1-13(11-14-7-8-17(26-2)18(12-14)29(19,21)22)20-9-10-27-15-5-3-4-6-16(15)28-30(23,24)25/h3-8,12-13,20H,9-11H2,1-2H3,(H2,19,21,22)(H,23,24,25)/t13-/m1/s1
InChIKeyWKSBTBQRYTUUJV-CYBMUJFWSA-N
MW460.53 g/mol
LogP1.12
Rot. Bonds11

About [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate

[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate (PubChem CID 154731599) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
PubChem CID154731599
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Name[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
SMILESCOc1ccc(C[C@@H](C)NCCOc2ccccc2OS(=O)(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C18H24N2O8S2/c1-13(11-14-7-8-17(26-2)18(12-14)29(19,21)22)20-9-10-27-15-5-3-4-6-16(15)28-30(23,24)25/h3-8,12-13,20H,9-11H2,1-2H3,(H2,19,21,22)(H,23,24,25)/t13-/m1/s1
InChIKeyWKSBTBQRYTUUJV-CYBMUJFWSA-N
XLogP1.12
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
CID 15034474
5-[2-(benzylamino)propyl]-2-methoxybenzenesulfonamide
CID 10382246
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 20747894
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 22280890

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate?
The IUPAC name of [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate (CID 154731599) is [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate?
The canonical SMILES for [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate is COc1ccc(C[C@@H](C)NCCOc2ccccc2OS(=O)(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate?
The InChIKey is WKSBTBQRYTUUJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c1-13(11-14-7-8-17(26-2)18(12-14)29(19,21)22)20-9-10-27-15-5-3-4-6-16(15)28-30(23,24)25/h3-8,12-13,20H,9-11H2,1-2H3,(H2,19,21,22)(H,23,24,25)/t13-/m1/s1.
What are the key properties of [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate?
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate has a molecular weight of 460.53 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate is sourced from PubChem (CID 154731599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).