ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate

C13H20N2O4S — CID 79865154

IUPACethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
SMILESCCOC(=O)c1cc(N(C)CCS(C)(=O)=O)ccc1N
InChIInChI=1S/C13H20N2O4S/c1-4-19-13(16)11-9-10(5-6-12(11)14)15(2)7-8-20(3,17)18/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyQSVHOAZMMJLUTF-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.93
Rot. Bonds6

About ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate

ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate (PubChem CID 79865154) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
PubChem CID79865154
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
SMILESCCOC(=O)c1cc(N(C)CCS(C)(=O)=O)ccc1N
InChIInChI=1S/C13H20N2O4S/c1-4-19-13(16)11-9-10(5-6-12(11)14)15(2)7-8-20(3,17)18/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyQSVHOAZMMJLUTF-UHFFFAOYSA-N
XLogP0.93
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[propan-2-yl(propyl)amino]benzoate
CID 61307358
ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate
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ethyl 2-amino-5-(dibutylamino)benzoate
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2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
ethyl 2-amino-5-[cyclohexyl(methyl)amino]benzoate
CID 61305640
2-amino-5-[2-ethoxyethyl(methyl)amino]benzoic acid
CID 81061457
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
CID 63423618
ethyl 2-amino-5-[ethyl(2-ethylbutyl)amino]benzoate
CID 63423704
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
CID 113295942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate (CID 79865154) is ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate is CCOC(=O)c1cc(N(C)CCS(C)(=O)=O)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate?
The InChIKey is QSVHOAZMMJLUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-19-13(16)11-9-10(5-6-12(11)14)15(2)7-8-20(3,17)18/h5-6,9H,4,7-8,14H2,1-3H3.
What are the key properties of ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate?
ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate has a molecular weight of 300.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate is sourced from PubChem (CID 79865154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).