N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

C22H30N2O4S — CID 133229474

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCOc1ccc(C)c(C)c1)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-6-21(24(29(5,26)27)19-10-7-16(2)8-11-19)22(25)23-13-14-28-20-12-9-17(3)18(4)15-20/h7-12,15,21H,6,13-14H2,1-5H3,(H,23,25)
InChIKeyJRRQETIZQQPWIM-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.35
Rot. Bonds9

About N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133229474) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID133229474
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCOc1ccc(C)c(C)c1)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-6-21(24(29(5,26)27)19-10-7-16(2)8-11-19)22(25)23-13-14-28-20-12-9-17(3)18(4)15-20/h7-12,15,21H,6,13-14H2,1-5H3,(H,23,25)
InChIKeyJRRQETIZQQPWIM-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide 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

N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240470
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166075
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)butanamide
CID 133231241
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)butanamide
CID 133252048
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229418
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133252110
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenoxyethyl)butanamide
CID 133229509

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (CID 133229474) is N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is CCC(C(=O)NCCOc1ccc(C)c(C)c1)N(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is JRRQETIZQQPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-6-21(24(29(5,26)27)19-10-7-16(2)8-11-19)22(25)23-13-14-28-20-12-9-17(3)18(4)15-20/h7-12,15,21H,6,13-14H2,1-5H3,(H,23,25).
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133229474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).