2-methylsulfonylethyl 2-amino-3-methylbenzoate

C11H15NO4S — CID 61321149

IUPAC2-methylsulfonylethyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCS(C)(=O)=O)c1N
InChIInChI=1S/C11H15NO4S/c1-8-4-3-5-9(10(8)12)11(13)16-6-7-17(2,14)15/h3-5H,6-7,12H2,1-2H3
InChIKeyOICGCKRQZKALHK-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.78
Rot. Bonds4

About 2-methylsulfonylethyl 2-amino-3-methylbenzoate

2-methylsulfonylethyl 2-amino-3-methylbenzoate (PubChem CID 61321149) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2-amino-3-methylbenzoate
PubChem CID61321149
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-methylsulfonylethyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCS(C)(=O)=O)c1N
InChIInChI=1S/C11H15NO4S/c1-8-4-3-5-9(10(8)12)11(13)16-6-7-17(2,14)15/h3-5H,6-7,12H2,1-2H3
InChIKeyOICGCKRQZKALHK-UHFFFAOYSA-N
XLogP0.78
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.78
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

3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
2-methylsulfonylethyl 3-amino-2-methoxybenzoate
CID 113386647
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
bromo 2-amino-3-methylbenzoate
CID 174426723
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2-amino-3-methylbenzoate?
The IUPAC name of 2-methylsulfonylethyl 2-amino-3-methylbenzoate (CID 61321149) is 2-methylsulfonylethyl 2-amino-3-methylbenzoate.
What is the SMILES notation for 2-methylsulfonylethyl 2-amino-3-methylbenzoate?
The canonical SMILES for 2-methylsulfonylethyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCCS(C)(=O)=O)c1N.
What is the InChIKey of 2-methylsulfonylethyl 2-amino-3-methylbenzoate?
The InChIKey is OICGCKRQZKALHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8-4-3-5-9(10(8)12)11(13)16-6-7-17(2,14)15/h3-5H,6-7,12H2,1-2H3.
What are the key properties of 2-methylsulfonylethyl 2-amino-3-methylbenzoate?
2-methylsulfonylethyl 2-amino-3-methylbenzoate has a molecular weight of 257.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 61321149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).