5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide

C22H33FN2O5S — CID 139753052

IUPAC5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCCOC1(F)C=C(OCCNC(C)Cc2ccc(OC)c(S(=O)(=O)N(C)C)c2)C=CC1
InChIInChI=1S/C22H33FN2O5S/c1-6-30-22(23)11-7-8-19(16-22)29-13-12-24-17(2)14-18-9-10-20(28-5)21(15-18)31(26,27)25(3)4/h7-10,15-17,24H,6,11-14H2,1-5H3
InChIKeyYGJXZROLWAUENZ-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.03
Rot. Bonds12

About 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide

5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 139753052) has the molecular formula C22H33FN2O5S and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID139753052
Molecular FormulaC22H33FN2O5S
Molecular Weight456.58 g/mol
Exact Mass456.21
IUPAC Name5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCCOC1(F)C=C(OCCNC(C)Cc2ccc(OC)c(S(=O)(=O)N(C)C)c2)C=CC1
InChIInChI=1S/C22H33FN2O5S/c1-6-30-22(23)11-7-8-19(16-22)29-13-12-24-17(2)14-18-9-10-20(28-5)21(15-18)31(26,27)25(3)4/h7-10,15-17,24H,6,11-14H2,1-5H3
InChIKeyYGJXZROLWAUENZ-UHFFFAOYSA-N
XLogP3.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide 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-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
5-[2-[2-(3-fluoro-2-methoxyphenoxy)ethylamino]propyl]-2-methoxy-N-methylbenzenesulfonamide
CID 67896034
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide (CID 139753052) is 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide is CCOC1(F)C=C(OCCNC(C)Cc2ccc(OC)c(S(=O)(=O)N(C)C)c2)C=CC1.
What is the InChIKey of 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is YGJXZROLWAUENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O5S/c1-6-30-22(23)11-7-8-19(16-22)29-13-12-24-17(2)14-18-9-10-20(28-5)21(15-18)31(26,27)25(3)4/h7-10,15-17,24H,6,11-14H2,1-5H3.
What are the key properties of 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 456.58 g/mol, XLogP of 3.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 139753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).