N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide

C21H28N2O4S — CID 100560422

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
SMILESCc1ccc(CN(CC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-16-5-8-19(9-6-16)14-23(28(4,25)26)15-21(24)22-11-12-27-20-10-7-17(2)18(3)13-20/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,24)
InChIKeyYZASWDMDVFHABK-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.57
Rot. Bonds9

About N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide

N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 100560422) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
PubChem CID100560422
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
SMILESCc1ccc(CN(CC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-16-5-8-19(9-6-16)14-23(28(4,25)26)15-21(24)22-11-12-27-20-10-7-17(2)18(3)13-20/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,24)
InChIKeyYZASWDMDVFHABK-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 100554880
2-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(3-propan-2-yloxypropyl)acetamide
CID 100750759
N-[3-(2-methoxyphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 100512988
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
N-(2-methoxyethyl)-2-[(3-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150637
2-(4-bromophenyl)-N-[2-(3,4-dimethylphenoxy)ethyl]acetamide
CID 113101041
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
2-[benzyl(methylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113150436
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 19174002
2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30219855
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30212134

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide (CID 100560422) is N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide is Cc1ccc(CN(CC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is YZASWDMDVFHABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-16-5-8-19(9-6-16)14-23(28(4,25)26)15-21(24)22-11-12-27-20-10-7-17(2)18(3)13-20/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 404.53 g/mol, XLogP of 2.57, 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-methylphenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 100560422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).