methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate

C11H16N2O4S — CID 62021460

IUPACmethyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C11H16N2O4S/c1-13(7-11(14)17-2)18(15,16)8-9-5-3-4-6-10(9)12/h3-6H,7-8,12H2,1-2H3
InChIKeyIKQOWJUGEXBOHP-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.20
Rot. Bonds5

About methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate

methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate (PubChem CID 62021460) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate
PubChem CID62021460
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C11H16N2O4S/c1-13(7-11(14)17-2)18(15,16)8-9-5-3-4-6-10(9)12/h3-6H,7-8,12H2,1-2H3
InChIKeyIKQOWJUGEXBOHP-UHFFFAOYSA-N
XLogP0.20
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminophenyl)methylsulfonyl-methylamino]acetamide
CID 62020888
2-[(2-aminophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide
CID 62020724
2-[(2-aminophenyl)methylsulfonyl-methylamino]-N,N-diethylacetamide
CID 62020164
1-(2-aminophenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylmethanesulfonamide
CID 62022053
1-(2-aminophenyl)-N-methyl-N-propan-2-ylmethanesulfonamide
CID 62022605
1-(2-aminophenyl)-N-(furan-2-ylmethyl)-N-methylmethanesulfonamide
CID 62022626
1-(2-aminophenyl)-N-methyl-N-pentylmethanesulfonamide
CID 62020148
4-[[(2-methoxy-2-oxoethyl)-methylsulfamoyl]methyl]benzoic acid
CID 43362585
1-(2-aminophenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]methanesulfonamide
CID 63879084
methyl 2-[[2-(2-aminophenyl)acetyl]amino]acetate
CID 16773515
2-[(2-aminophenyl)methylsulfonyl-(2-methylpropyl)amino]acetamide
CID 62020901
methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate (CID 62021460) is methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)Cc1ccccc1N.
What is the InChIKey of methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate?
The InChIKey is IKQOWJUGEXBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-13(7-11(14)17-2)18(15,16)8-9-5-3-4-6-10(9)12/h3-6H,7-8,12H2,1-2H3.
What are the key properties of methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate?
methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate has a molecular weight of 272.33 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate is sourced from PubChem (CID 62021460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).