(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

C23H32N2O5S — CID 125071864

IUPAC(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-6-21(23(26)24-14-15-30-22-16-17(3)8-9-18(22)4)25(31(5,27)28)19-10-12-20(13-11-19)29-7-2/h8-13,16,21H,6-7,14-15H2,1-5H3,(H,24,26)/t21-/m1/s1
InChIKeyPROHYQKREZOKJZ-OAQYLSRUSA-N
MW448.59 g/mol
LogP3.44
Rot. Bonds11

About (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125071864) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID125071864
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-6-21(23(26)24-14-15-30-22-16-17(3)8-9-18(22)4)25(31(5,27)28)19-10-12-20(13-11-19)29-7-2/h8-13,16,21H,6-7,14-15H2,1-5H3,(H,24,26)/t21-/m1/s1
InChIKeyPROHYQKREZOKJZ-OAQYLSRUSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166075
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133166033
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]propanamide
CID 133166037
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240470

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 125071864) is (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N([C@H](CC)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is PROHYQKREZOKJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-6-21(23(26)24-14-15-30-22-16-17(3)8-9-18(22)4)25(31(5,27)28)19-10-12-20(13-11-19)29-7-2/h8-13,16,21H,6-7,14-15H2,1-5H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125071864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).