2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium

C20H29N2O5S+ — CID 36688118

IUPAC2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium
SMILESCCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H28N2O5S/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/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1
InChIKeyDRHKJLXJIQTDTD-OAHLLOKOSA-O
MW409.53 g/mol
LogP1.31
Rot. Bonds11

About 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium

2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium (PubChem CID 36688118) has the molecular formula C20H29N2O5S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium.

Molecular Properties

Compound Name2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium
PubChem CID36688118
Molecular FormulaC20H29N2O5S+
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium
SMILESCCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H28N2O5S/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/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1
InChIKeyDRHKJLXJIQTDTD-OAHLLOKOSA-O
XLogP1.31
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[bis[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 69116507
CID 87816441
CID 87816441
5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide
CID 170458080
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-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[2-[2-(2-ethoxyphenoxy)ethylimino]propyl]-2-methoxybenzenesulfonamide
CID 88673614
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[(2R)-2-[(2-ethoxyphenyl)methoxymethylamino]propyl]-2-methoxybenzenesulfonamide
CID 118527249
5-[(2R)-1,1-dideuterio-2-[[2,2-dideuterio-2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 46841244
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium?
The IUPAC name of 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium (CID 36688118) is 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium.
What is the SMILES notation for 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium?
The canonical SMILES for 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium is CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium?
The InChIKey is DRHKJLXJIQTDTD-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H28N2O5S/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/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1.
What are the key properties of 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium?
2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium has a molecular weight of 409.53 g/mol, XLogP of 1.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium is sourced from PubChem (CID 36688118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).