2-methylsulfonylethyl 3-amino-2-methoxybenzoate

C11H15NO5S — CID 113386647

IUPAC2-methylsulfonylethyl 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C11H15NO5S/c1-16-10-8(4-3-5-9(10)12)11(13)17-6-7-18(2,14)15/h3-5H,6-7,12H2,1-2H3
InChIKeyDRJYXHBZFJSDCY-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.48
Rot. Bonds5

About 2-methylsulfonylethyl 3-amino-2-methoxybenzoate

2-methylsulfonylethyl 3-amino-2-methoxybenzoate (PubChem CID 113386647) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-methylsulfonylethyl 3-amino-2-methoxybenzoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 3-amino-2-methoxybenzoate
PubChem CID113386647
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-methylsulfonylethyl 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C11H15NO5S/c1-16-10-8(4-3-5-9(10)12)11(13)17-6-7-18(2,14)15/h3-5H,6-7,12H2,1-2H3
InChIKeyDRJYXHBZFJSDCY-UHFFFAOYSA-N
XLogP0.48
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.48
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

3-methylsulfanylpropyl 3-amino-2-methoxybenzoate
CID 113474101
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
3-amino-N-[(2S)-2-hydroxypropyl]-2-methoxybenzamide
CID 107211143
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 3-amino-2-methoxybenzoate?
The IUPAC name of 2-methylsulfonylethyl 3-amino-2-methoxybenzoate (CID 113386647) is 2-methylsulfonylethyl 3-amino-2-methoxybenzoate.
What is the SMILES notation for 2-methylsulfonylethyl 3-amino-2-methoxybenzoate?
The canonical SMILES for 2-methylsulfonylethyl 3-amino-2-methoxybenzoate is COc1c(N)cccc1C(=O)OCCS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethyl 3-amino-2-methoxybenzoate?
The InChIKey is DRJYXHBZFJSDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-16-10-8(4-3-5-9(10)12)11(13)17-6-7-18(2,14)15/h3-5H,6-7,12H2,1-2H3.
What are the key properties of 2-methylsulfonylethyl 3-amino-2-methoxybenzoate?
2-methylsulfonylethyl 3-amino-2-methoxybenzoate has a molecular weight of 273.31 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 3-amino-2-methoxybenzoate is sourced from PubChem (CID 113386647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).