methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate

C12H17NO4S — CID 22299566

IUPACmethyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C12H17NO4S/c1-9-4-5-10(2)11(6-9)8-18(15,16)13-7-12(14)17-3/h4-6,13H,7-8H2,1-3H3
InChIKeyQSXZWTLDGDGPOA-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.90
Rot. Bonds5

About methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate

methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate (PubChem CID 22299566) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate
PubChem CID22299566
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C12H17NO4S/c1-9-4-5-10(2)11(6-9)8-18(15,16)13-7-12(14)17-3/h4-6,13H,7-8H2,1-3H3
InChIKeyQSXZWTLDGDGPOA-UHFFFAOYSA-N
XLogP0.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
2-[(2,5-dimethylphenyl)methylsulfonylamino]-N-(2-ethylphenyl)acetamide
CID 22300215
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
methyl 2-[(4-amino-2-methylphenyl)sulfonylamino]acetate
CID 43257168
(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954223
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
CID 91079290
methyl 2-(2,4-dimethylanilino)acetate
CID 28564487
2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229221
methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]acetate
CID 43624220
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate?
The IUPAC name of methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate (CID 22299566) is methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate is COC(=O)CNS(=O)(=O)Cc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate?
The InChIKey is QSXZWTLDGDGPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-4-5-10(2)11(6-9)8-18(15,16)13-7-12(14)17-3/h4-6,13H,7-8H2,1-3H3.
What are the key properties of methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate?
methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate has a molecular weight of 271.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate is sourced from PubChem (CID 22299566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).