methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate

C12H18N2O4S — CID 54998555

IUPACmethyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C12H18N2O4S/c1-4-14(8-12(15)18-3)19(16,17)11-6-5-9(2)7-10(11)13/h5-7H,4,8,13H2,1-3H3
InChIKeyPUJHHNWREMDZGI-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate

methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate (PubChem CID 54998555) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
PubChem CID54998555
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C12H18N2O4S/c1-4-14(8-12(15)18-3)19(16,17)11-6-5-9(2)7-10(11)13/h5-7H,4,8,13H2,1-3H3
InChIKeyPUJHHNWREMDZGI-UHFFFAOYSA-N
XLogP0.76
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.76
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

methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
CID 81466179
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 54979246
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
methyl 2-[ethyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]acetate
CID 54998225
2-[(2-amino-4-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 61138984
methyl 2-[(2-methoxy-5-methylphenyl)sulfonyl-propylamino]acetate
CID 61072284
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103100989
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate (CID 54998555) is methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate is CCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1N.
What is the InChIKey of methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate?
The InChIKey is PUJHHNWREMDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-14(8-12(15)18-3)19(16,17)11-6-5-9(2)7-10(11)13/h5-7H,4,8,13H2,1-3H3.
What are the key properties of methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate?
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 54998555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).