N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide

C21H28N2O3S — CID 125063705

IUPACN-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
SMILESCc1ccc(CN(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-6-9-19(10-7-15)13-23(27(5,25)26)14-21(24)22-18(4)20-11-8-16(2)12-17(20)3/h6-12,18H,13-14H2,1-5H3,(H,22,24)/t18-/m1/s1
InChIKeyDBQAUJJIXAJMAY-GOSISDBHSA-N
MW388.53 g/mol
LogP3.25
Rot. Bonds7

About N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide

N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 125063705) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
PubChem CID125063705
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
SMILESCc1ccc(CN(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-6-9-19(10-7-15)13-23(27(5,25)26)14-21(24)22-18(4)20-11-8-16(2)12-17(20)3/h6-12,18H,13-14H2,1-5H3,(H,22,24)/t18-/m1/s1
InChIKeyDBQAUJJIXAJMAY-GOSISDBHSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 100576420
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 100526389
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906283
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401307
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906224
2-[benzyl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 133178675
2-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 100599359
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92646225
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 94864271
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401156
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30211773
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 28564236

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide (CID 125063705) is N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide is Cc1ccc(CN(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is DBQAUJJIXAJMAY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-6-9-19(10-7-15)13-23(27(5,25)26)14-21(24)22-18(4)20-11-8-16(2)12-17(20)3/h6-12,18H,13-14H2,1-5H3,(H,22,24)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 388.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 125063705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).