methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate

C12H18N2O4S — CID 177149288

IUPACmethyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCS(C)(=O)=O)c(N)c1C
InChIInChI=1S/C12H18N2O4S/c1-8-9(12(15)18-2)4-5-10(11(8)13)14-6-7-19(3,16)17/h4-5,14H,6-7,13H2,1-3H3
InChIKeyZCPGIEIMOUSTMZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.82
Rot. Bonds5

About methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate

methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate (PubChem CID 177149288) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate
PubChem CID177149288
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCS(C)(=O)=O)c(N)c1C
InChIInChI=1S/C12H18N2O4S/c1-8-9(12(15)18-2)4-5-10(11(8)13)14-6-7-19(3,16)17/h4-5,14H,6-7,13H2,1-3H3
InChIKeyZCPGIEIMOUSTMZ-UHFFFAOYSA-N
XLogP0.82
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-methylbenzoate
CID 177149312
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
2-amino-3-(2-methylsulfonylethylamino)benzamide
CID 115544080
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
2-(2-methylsulfonylethylamino)benzene-1,4-dicarboxamide
CID 67418978
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate?
The IUPAC name of methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate (CID 177149288) is methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate is COC(=O)c1ccc(NCCS(C)(=O)=O)c(N)c1C.
What is the InChIKey of methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate?
The InChIKey is ZCPGIEIMOUSTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-9(12(15)18-2)4-5-10(11(8)13)14-6-7-19(3,16)17/h4-5,14H,6-7,13H2,1-3H3.
What are the key properties of methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate?
methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate has a molecular weight of 286.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate is sourced from PubChem (CID 177149288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).