methyl 3-(2-methylsulfonylpropanoylamino)benzoate

C12H15NO5S — CID 113223100

IUPACmethyl 3-(2-methylsulfonylpropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO5S/c1-8(19(3,16)17)11(14)13-10-6-4-5-9(7-10)12(15)18-2/h4-8H,1-3H3,(H,13,14)
InChIKeyDNMLEAJWPATWRE-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.84
Rot. Bonds4

About methyl 3-(2-methylsulfonylpropanoylamino)benzoate

methyl 3-(2-methylsulfonylpropanoylamino)benzoate (PubChem CID 113223100) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-(2-methylsulfonylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylsulfonylpropanoylamino)benzoate
PubChem CID113223100
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-(2-methylsulfonylpropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO5S/c1-8(19(3,16)17)11(14)13-10-6-4-5-9(7-10)12(15)18-2/h4-8H,1-3H3,(H,13,14)
InChIKeyDNMLEAJWPATWRE-UHFFFAOYSA-N
XLogP0.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
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(2S)-N-(3-fluorophenyl)-2-methylsulfonylpropanamide
CID 51947115
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99132598
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylsulfonylpropanoylamino)benzoate?
The IUPAC name of methyl 3-(2-methylsulfonylpropanoylamino)benzoate (CID 113223100) is methyl 3-(2-methylsulfonylpropanoylamino)benzoate.
What is the SMILES notation for methyl 3-(2-methylsulfonylpropanoylamino)benzoate?
The canonical SMILES for methyl 3-(2-methylsulfonylpropanoylamino)benzoate is COC(=O)c1cccc(NC(=O)C(C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-(2-methylsulfonylpropanoylamino)benzoate?
The InChIKey is DNMLEAJWPATWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(19(3,16)17)11(14)13-10-6-4-5-9(7-10)12(15)18-2/h4-8H,1-3H3,(H,13,14).
What are the key properties of methyl 3-(2-methylsulfonylpropanoylamino)benzoate?
methyl 3-(2-methylsulfonylpropanoylamino)benzoate has a molecular weight of 285.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylsulfonylpropanoylamino)benzoate is sourced from PubChem (CID 113223100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).