N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide

C13H20N2O3S2 — CID 22174350

IUPACN-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CSS(C)(=O)=O
InChIInChI=1S/C13H20N2O3S2/c1-10-6-5-7-11(2)13(10)14-12(16)8-15(3)9-19-20(4,17)18/h5-7H,8-9H2,1-4H3,(H,14,16)
InChIKeyCCUMMRKHFWAGIG-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.82
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide

N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide (PubChem CID 22174350) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide
PubChem CID22174350
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC NameN-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CSS(C)(=O)=O
InChIInChI=1S/C13H20N2O3S2/c1-10-6-5-7-11(2)13(10)14-12(16)8-15(3)9-19-20(4,17)18/h5-7H,8-9H2,1-4H3,(H,14,16)
InChIKeyCCUMMRKHFWAGIG-UHFFFAOYSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9221932
2-[(4-bromophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9221968
N-(2,6-dimethylphenyl)-2-[(2,5-dimethylphenyl)methyl-methylamino]acetamide
CID 9221850
N-(2,6-dimethylphenyl)-2-[[2-(ethylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 9221772
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243950
2-[benzenesulfonyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 26941914
N-(2,6-dimethylphenyl)-2-[methyl-[3-(methylamino)propyl]amino]acetamide
CID 18005848
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 4869977
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium
CID 155395095
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 38302891
N-(2,6-dimethylphenyl)-2-[[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 40811799
N-(2,6-dimethylphenyl)-2-[methyl-(4-phenylphenyl)sulfonylamino]acetamide
CID 55908373

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide (CID 22174350) is N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide is Cc1cccc(C)c1NC(=O)CN(C)CSS(C)(=O)=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide?
The InChIKey is CCUMMRKHFWAGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-10-6-5-7-11(2)13(10)14-12(16)8-15(3)9-19-20(4,17)18/h5-7H,8-9H2,1-4H3,(H,14,16).
What are the key properties of N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide?
N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide has a molecular weight of 316.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide is sourced from PubChem (CID 22174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).