ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate

C12H18N2O4S — CID 61312260

IUPACethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)10-8-9(13)4-5-11(10)14-6-7-19(2,16)17/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyYWEVXGANHDUPDY-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.90
Rot. Bonds6

About ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate

ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate (PubChem CID 61312260) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
PubChem CID61312260
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)10-8-9(13)4-5-11(10)14-6-7-19(2,16)17/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyYWEVXGANHDUPDY-UHFFFAOYSA-N
XLogP0.90
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.90
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate (CID 61312260) is ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate is CCOC(=O)c1cc(N)ccc1NCCS(C)(=O)=O.
What is the InChIKey of ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate?
The InChIKey is YWEVXGANHDUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-18-12(15)10-8-9(13)4-5-11(10)14-6-7-19(2,16)17/h4-5,8,14H,3,6-7,13H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate?
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate has a molecular weight of 286.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate is sourced from PubChem (CID 61312260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).