2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide

C22H28N2O4S — CID 132665009

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1cccc(NC(=O)C(CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28N2O4S/c1-6-11-28-20-10-8-9-18(15-20)23-22(25)21(7-2)24(29(5,26)27)19-13-16(3)12-17(4)14-19/h6,8-10,12-15,21H,1,7,11H2,2-5H3,(H,23,25)
InChIKeySBEMJEGWYCLUAI-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.05
Rot. Bonds9

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide (PubChem CID 132665009) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide
PubChem CID132665009
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1cccc(NC(=O)C(CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28N2O4S/c1-6-11-28-20-10-8-9-18(15-20)23-22(25)21(7-2)24(29(5,26)27)19-13-16(3)12-17(4)14-19/h6,8-10,12-15,21H,1,7,11H2,2-5H3,(H,23,25)
InChIKeySBEMJEGWYCLUAI-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
2-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132662341
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132668305
N-(3-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 53284207
2-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53282903
methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132665628
N-(3-ethoxyphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53288278
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)propanamide
CID 132671646
(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide
CID 99949902
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 126386881
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132661104

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide (CID 132665009) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide is C=CCOc1cccc(NC(=O)C(CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide?
The InChIKey is SBEMJEGWYCLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-6-11-28-20-10-8-9-18(15-20)23-22(25)21(7-2)24(29(5,26)27)19-13-16(3)12-17(4)14-19/h6,8-10,12-15,21H,1,7,11H2,2-5H3,(H,23,25).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide has a molecular weight of 416.54 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide is sourced from PubChem (CID 132665009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).