4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide

C21H28N2O4S — CID 53280923

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-27-20-12-9-18(10-13-20)22-21(24)7-6-14-23(28(4,25)26)19-11-8-16(2)17(3)15-19/h8-13,15H,5-7,14H2,1-4H3,(H,22,24)
InChIKeyVSRYZOJDUBZDEJ-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.89
Rot. Bonds9

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide (PubChem CID 53280923) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
PubChem CID53280923
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-27-20-12-9-18(10-13-20)22-21(24)7-6-14-23(28(4,25)26)19-11-8-16(2)17(3)15-19/h8-13,15H,5-7,14H2,1-4H3,(H,22,24)
InChIKeyVSRYZOJDUBZDEJ-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173441
4-(4-ethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)butanamide
CID 53286936
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
3-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)propanamide
CID 113142208
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125080189
N-(4-ethoxyphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53287763
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
N-[1-(2,5-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 53287004

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide (CID 53280923) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide is CCOc1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide?
The InChIKey is VSRYZOJDUBZDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-27-20-12-9-18(10-13-20)22-21(24)7-6-14-23(28(4,25)26)19-11-8-16(2)17(3)15-19/h8-13,15H,5-7,14H2,1-4H3,(H,22,24).
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide has a molecular weight of 404.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide is sourced from PubChem (CID 53280923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).