5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid

C27H36N2O8S2 — CID 87844412

IUPAC5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
SMILESCCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H28N2O5S.C7H8O3S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);2-5H,1H3,(H,8,9,10)/t15-;/m1./s1
InChIKeyPHSQNXFQGBVDOI-XFULWGLBSA-N
MW580.73 g/mol
LogP3.58
Rot. Bonds12

About 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid

5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid (PubChem CID 87844412) has the molecular formula C27H36N2O8S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
PubChem CID87844412
Molecular FormulaC27H36N2O8S2
Molecular Weight580.73 g/mol
Exact Mass580.19
IUPAC Name5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
SMILESCCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H28N2O5S.C7H8O3S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);2-5H,1H3,(H,8,9,10)/t15-;/m1./s1
InChIKeyPHSQNXFQGBVDOI-XFULWGLBSA-N
XLogP3.58
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.58
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'}

Analyze 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 10033031
[(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 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid?
The IUPAC name of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid (CID 87844412) is 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid is CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid?
The InChIKey is PHSQNXFQGBVDOI-XFULWGLBSA-N. The full InChI is InChI=1S/C20H28N2O5S.C7H8O3S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);2-5H,1H3,(H,8,9,10)/t15-;/m1./s1.
What are the key properties of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid?
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid has a molecular weight of 580.73 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87844412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).